2-[(dimethylamino)methylidene]propanedinitrile

• ChemBase ID: 91836
• Molecular Formular: C6H7N3
• Molecular Mass: 121.13988
• Monoisotopic Mass: 121.06399724
• SMILES: N(C=C(C#N)C#N)(C)C
• Canonical SMILES: CN(C=C(C#N)C#N)C
• InChI: InChI=1S/C6H7N3/c1-9(2)5-6(3-7)4-8/h5H,1-2H3
• InChIKey: LBUDLOYYNHQKQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methylidene]propanedinitrile
• IUPAC Traditional name: 2-[(dimethylamino)methylidene]propanedinitrile
• Synonyms: (Dimethylaminomethylene)malononitrile 97%

Database IDs

• CAS Number: 16849-88-0
• MDL Number: MFCD00001853
• PubChem SID: 162078534
• PubChem CID: 28111

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.15745245
• LogD (pH = 7.4): 0.15745635
• Log P: 0.1574564
• Molar Refractivity: 35.0288 cm^3
• Polarizability: 12.372807 Å^3
• Polar Surface Area: 50.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65°C

Safety Information

• Storage Warning: Irritant