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Nitrate

Athanor · official

NO3- · 62.005 g/mol

Also called NO3-, E251

Inorganic
Open in Athanor
The structure of Nitrate
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
nitrate
Synonyms
NO3-, E251, NITRATE ION
+ 36 more

Nitrates, Nitrate(1-), trioxonitrate(1-), trioxidonitrate(1-), INORGANIC NITRATES, T93E9Y2844, DTXSID5024217, CHEBI:17632, RefChem:6470, DTXCID904217, MFCD00144920, UN3218, CHEMBL186200, Nitrate (6CI,7CI,8CI,9CI), UN1447, Nitrate(1-); Nitrato; Nitric acid, ion(1-), NO3?, Nitrate as N @ 1000 microg/mL in H2O, Nitrate as N @ 10000 microg/mL in H2O, Nitrate Standard: NO3- @ 1000 microg/mL in H2O, Nitrate Standard: NO3- @ 10000 microg/mL in H2O, nitrooxidane, trioxidonitrate, trioxonitrate, trioxonitrate(V), UNII-T93E9Y2844, NITRATO, Nitrate (No3-), NITRATE ANION, Anion Standard - Nitrate, 732 - Meat Based Sample, NITRATE ION (NO3-), Nitrate Std 200mg/L As N, Nitrates, inorganic, n.o.s., Nitrate Std 1000mg/L As N, NITRIC ACID, ION(1-)

Molecular formula
NO3-
Empirical formula
NO3
Molecular weight
62.005 g/mol
Exact mass
61.98782
CAS number
14797-55-8
PubChem CID
943
Canonical SMILES
[N+](=O)([O-])[O-]
Isomeric SMILES
[N+](=O)([O-])[O-]
InChI
InChI=1S/NO3/c2-1(3)4/q-1
InChIKey
NHNBFGGVMKEFGY-UHFFFAOYSA-N
Molfile

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

Calculated

Heavy atoms
4
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
0
TPSA (Ų)
66.2 computed here · PubChem 62.9
Formal charge
-1
XLogP3
-1.4 PubChem
Complexity
18 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
D3h of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • N22.59%
  • O77.41%

Isotope pattern

100%61.98862.98663.992

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
-0.24 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-0.07 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.72 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 62
  • log P ≤ 5 (Crippen): -0.24
  • H-bond donors ≤ 5: 0
  • H-bond acceptors ≤ 10: 3

Passes all four rules.

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 140 [Oxidizers]: Refer to the "General First Aid" section. Specific First Aid: Contaminated clothing may be a fire risk when dry. (ERG, 2024)[1]

Safety data sheets on the supplier’s page: Ambinter, ChemoSapiens, LGC Standards.

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

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
  2. [2]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  3. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  4. ·Literature on PubChem

Data last updated 2026-10-14.