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Molecule record

3-nitrobenzonitrile

C7H4N2O2

148.12 g/mol

Loading structure

Molecular properties

Formula
C7H4N2O2
Molar mass
148.12 g·mol−1
Exact mass
148.0273 Da
7
PubChem CID
12079

Functional groups

Aromatic ring
Nitrile
Nitro compound

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • 12402-46-9
  • 210-587-7
  • 3-Cyanonitrobenzene
  • 3-Nitro-benzonitrile
  • 3-cyano-1-nitrobenzene
  • 3-nitrobenzenecarbonitrile
  • 619-24-9
  • AI3-16310
Show all 24 synonyms
  • Benzonitrile, 3-nitro-
  • Benzonitrile, 3-nitro-, radical ion(1-) (9CI)
  • Benzonitrile, m-nitro-
  • DTXCID2043169
  • DTXSID5060697
  • JDN9Z8WU2R
  • M-NITROBENZONITRILE
  • MFCD00007194
  • NSC-5382
  • NSC5382
  • Q63399425
  • RefChem:504488
  • SY008007
  • UPCMLD0ENAT5345030:001
  • m-Cyanonitrobenzene
  • m-Nitrocyanobenzene

Structure identifiers

Canonical SMILES
N#Cc1cccc([N+](=O)[O-])c1
Isomeric SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C#N
InChI
InChI=1S/C7H4N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H
InChIKey
RUSAWEHOGCWOPG-UHFFFAOYSA-N
PubChem CID
12079

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for 3-nitrobenzonitrile; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 3-nitrobenzonitrile; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record