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Molecule record

MALONONITRILE

C3H2N2

66.06 g/mol

2D structure for MALONONITRILE

Molecular properties

Formula
C3H2N2
Molar mass
66.06 g·mol−1
Exact mass
66.0218 Da
4
0
2
47.60 Ų
-0.5 (PubChem computed XLogP3-AA descriptor)
CAS
109-77-3
PubChem CID
8010

Interactions

Polarity
Polar functional group with nonpolar contribution from the carbon skeleton.
Acid-base behavior
Review ionizable groups and pKa data where available; ChemForge does not infer definitive acid-base state from identity alone.
Intermolecular forces
Assess dispersion, dipole interactions, hydrogen bonding, and ionic character from the functional groups shown.

Functional groups

Nitrile

Physical properties

PropertyValueConditionsSource
Logp-0.5PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 109-77-3
  • Cyanoacetonitrile
  • DTXSID6021907
  • Dicyanmethane
  • Dicyanomethane
  • Dwumetylosulfotlenku
  • EBL1KKS93J
  • Malonic acid dinitrile
Show all 22 synonyms
  • Malonic dinitrile
  • Malonodinitrile
  • Malonsaeuredinitril
  • Methane, dicyano-
  • Methylene cyanide
  • Methylenecyanide
  • Methylenedinitrile
  • Nitril kyseliny malonove
  • Nitrile kyseliny malonove
  • Propanedinitrile
  • Propanedinitrite
  • RCRA waste number U149
  • USAF A-4600
  • USAF KF-19

Structure identifiers

Canonical SMILES
C(C#N)C#N
Isomeric SMILES
C(C#N)C#N
InChI
InChI=1S/C3H2N2/c4-2-1-3-5/h1H2
InChIKey
CUONGYYJJVDODC-UHFFFAOYSA-N
PubChem CID
8010

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library

IR spectrum

ChemArche Original Educational Content(redistributable)

Simulated FTIR trace

Predicted FTIR / %T

4 cm-1 resolution / deterministic instrument profile

Hover for cursor
4000350030002500200015001000500100500wavenumber (cm−1)transmittance (%)

Peak assignments

2250 cm−1C≡N nitrile (simulated)
2960 cm−1sp3 C-H (simulated)

Simulated NMR

On-demand educational prediction for MALONONITRILE; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for MALONONITRILE; not experimental data.

Sources

Molecule identity

Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)

simulated IR

ChemForge original educational simulation.

ChemArche Original Educational Content(redistributable)
Open source record