2-[(1Z)-1-cyano-2-(dimethylamino)eth-1-en-1-yl]benzonitrile

• ChemBase ID: 59731
• Molecular Formular: C12H11N3
• Molecular Mass: 197.23584
• Monoisotopic Mass: 197.09529737
• SMILES: C(=C\N(C)C)(\C#N)/c1c(C#N)cccc1
• Canonical SMILES: N#C/C(=C\N(C)C)/c1ccccc1C#N
• InChI: InChI=1S/C12H11N3/c1-15(2)9-11(8-14)12-6-4-3-5-10(12)7-13/h3-6,9H,1-2H3/b11-9+
• InChIKey: OVTIJHMBTWLGHA-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1Z)-1-cyano-2-(dimethylamino)eth-1-en-1-yl]benzonitrile
• IUPAC Traditional name: 2-[(1Z)-1-cyano-2-(dimethylamino)eth-1-en-1-yl]benzonitrile
• Synonyms: 2-[(Z)-1-Cyano-2-(dimethylamino)vinyl]benzonitrile; (Z)-2-(1-cyano-2-(dimethylamino)vinyl)benzonitrile

Database IDs

• MDL Number: MFCD11982954
• PubChem SID: 162064494
• PubChem CID: 38999887

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.865485
• LogD (pH = 7.4): 1.8697274
• Log P: 1.8697817
• Molar Refractivity: 60.1489 cm^3
• Polarizability: 22.171328 Å^3
• Polar Surface Area: 50.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false