Cyanide

Athanor · official

CN- · 26.017 g/mol

Also called CN-

Inorganic

Open in Athanor

Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name: cyanide
Synonyms: CN-, CYANIDE ION, Isocyanide
+ 35 more
Cyanide anion, Nitrile anion, Cyanide ions, Cyanide(1-) ion, iminomethanide, Cyanide(1-), Cyanure, Carbon nitride ion (CN1-), Prussiate, OXN4E7L11K, DTXSID6023991, CHEBI:17514, HYDROCYANIC ACID, ION(1-), methylidyneazanidyl, RefChem:1082356, DTXCID203991, CHEBI:35353, MFCD00468042, Cyanure [French], Cyanides, Cyanide (anion), Cyanide (CN(sup 1-)), RCRA waste number P030, Hydrocyanic acid, ion(1-)-, Cyanide (CN-) @ 1000 mg/L in 0.1% NaOH, Carbon nitride ion (CN(sup 1-)), UN1935, RCRA waste no. P030, UNII-OXN4E7L11K, BRN 1900509, isonitrile, Zyanid, Cyanide Standard, nitridocarbonate(1-), Cyanide with potassium salt
Molecular formula: CN-
Empirical formula: CN
Molecular weight: 26.017 g/mol
Exact mass: 26.00307
CAS number: 57-12-5
PubChem CID: 5975
Canonical SMILES: [C-]#N
Isomeric SMILES: [C-]#N
InChI: InChI=1S/CN/c1-2/q-1
InChIKey: XFXPMWWXUTWYJX-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

Appearance: Generally white crystals or powders but possibly colored Toxic by skin absorption through open wounds, by ingestion, and inhalation of the hydrogen cyanide from the decomposition of the material. Toxic oxides of nitrogen are produced in fires. Obtain the technical name of the material form the shipping papers and contact CHEMTREC, 800-424-9300 for specific response information.[1]
2 values
From CAMEO Chemicals, the most authoritative source here.
Value As written Source
– Aqueous solutions with a faint odor of bitter almonds. Toxic by skin absorption, by ingestion, and inhalation of the hydrogen cyanide from the decomposition of the material. Toxic oxides of nitrogen are produced in fires involving this material. Obtain the technical name of the material from the shipping papers and contact CHEMTREC, 800-424-9300 for specific response information. [1] CAMEO Chemicals
–shown Generally white crystals or powders but possibly colored Toxic by skin absorption through open wounds, by ingestion, and inhalation of the hydrogen cyanide from the decomposition of the material. Toxic oxides of nitrogen are produced in fires. Obtain the technical name of the material form the shipping papers and contact CHEMTREC, 800-424-9300 for specific response information. [1] CAMEO Chemicals

Value	As written	Source
–	Aqueous solutions with a faint odor of bitter almonds. Toxic by skin absorption, by ingestion, and inhalation of the hydrogen cyanide from the decomposition of the material. Toxic oxides of nitrogen are produced in fires involving this material. Obtain the technical name of the material from the shipping papers and contact CHEMTREC, 800-424-9300 for specific response information.	[1] CAMEO Chemicals
–shown	Generally white crystals or powders but possibly colored Toxic by skin absorption through open wounds, by ingestion, and inhalation of the hydrogen cyanide from the decomposition of the material. Toxic oxides of nitrogen are produced in fires. Obtain the technical name of the material form the shipping papers and contact CHEMTREC, 800-424-9300 for specific response information.	[1] CAMEO Chemicals

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 2
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0
H-bond donors: 0
H-bond acceptors: 1 computed here · PubChem 2
Rotatable bonds: 0
TPSA (Å²): 23.8
Formal charge: -1
XLogP3: 0.1 PubChem
Complexity: 10 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C∞v of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C46.16%
N53.84%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 0.1 Crippen (Wildman and Crippen 1999)
log S (water solubility): -0.06 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 5.25 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 26.02
log P ≤ 5 (Crippen): 0.1
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 1

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

First aid

Excerpt from ERG Guide 157 [Substances - Toxic and/or Corrosive (Non-Combustible / Water-Sensitive)]: Refer to the "General First Aid" section. Specific First Aid: For corrosives, in case of contact, immediately flush skin or eyes with running water for at least 30 minutes. Additional flushing may be required. In case of skin contact with Hydrofluoric acid (UN1790), if calcium gluconate gel is available, rinse 5 minutes, then apply gel. Otherwise, continue rinsing until medical treatment is available. (ERG, 2024)[1]

Safety data sheets on the supplier’s page: LGC Standards, BenchChem, abcr GmbH.

Always read the supplier’s safety data sheet before working with it.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.