Cinnoline
Athanor · official
C8H6N2 · 130.15 g/mol
Also called 1,2-benzodiazine, benzo[c]pyridazine
Names and identifiers
- IUPAC name
- cinnoline
- Synonyms
- 1,2-benzodiazine, benzo[c]pyridazine, 1,2-Benzodiazine
+ 37 more
benzopyridazine, N5KD6I506O, NSC-58374, CHEBI:36617, DTXSID60179943, RefChem:126283, DTXCID20102434, 205-964-8, Benzo[c]pyridazine, 1,2-Diazanaphthalene, alpha-Phenodiazine, MFCD00006812, .alpha.-Phenodiazine, Benzo(c)pyridazine, UNII-N5KD6I506O, EINECS 205-964-8, CINNOLINE [MI], SCHEMBL3211, SCHEMBL8197, SCHEMBL19690, SCHEMBL80487, SCHEMBL80737, SCHEMBL81622, SCHEMBL82645, SCHEMBL449601, SCHEMBL449767, SCHEMBL450208, SCHEMBL450302, SCHEMBL450687, SCHEMBL451100, SCHEMBL451190, SCHEMBL452008, SCHEMBL452094, SCHEMBL452229, SCHEMBL452452, SCHEMBL452564, SCHEMBL453047
- Molecular formula
- C8H6N2
- Empirical formula
- C4H3N
- Molecular weight
- 130.15 g/mol
- Exact mass
- 130.05310
- CAS number
- 253-66-7
- PubChem CID
- 9208
- Canonical SMILES
- C1=CC=C2C(=C1)C=CN=N2
- Isomeric SMILES
- C1=CC=C2C(=C1)C=CN=N2
- InChI
- InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H
- InChIKey
- WCZVZNOTHYJIEI-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 10
- Rings
- 2
- Aromatic rings
- 2
- Fraction sp³ carbons (Fsp3)
- 0
- H-bond donors
- 0
- H-bond acceptors
- 2
- Rotatable bonds
- 0
- TPSA (Ų)
- 25.8
- Formal charge
- 0
- XLogP3
- 0.9 PubChem
- Complexity
- 114 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C73.83%
- H4.65%
- N21.52%
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
- 1.63 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -2.41 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 1.91 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 130.15
- log P ≤ 5 (Crippen): 1.63
- H-bond donors ≤ 5: 0
- H-bond acceptors ≤ 10: 2
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.
Safety data sheets on the supplier’s page: ChemoSapiens, eNovation Chemicals, CymitQuimica.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRNMRShiftDB
- 13C NMRSpectraBase
- 15N NMRSpectraBase
- GC-MSNIST Mass Spectrometry Data Center · SpectraBase
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]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [3]NIST Mass Spectrometry Data Center · Linked only · 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.