(2Z)-2-(1H-1,3-benzodiazol-2-yl)-3-(dimethylamino)prop-2-enenitrile

• ChemBase ID: 59625
• Molecular Formular: C12H12N4
• Molecular Mass: 212.25048
• Monoisotopic Mass: 212.1061964
• SMILES: c1(nc2c([nH]1)cccc2)/C(=C\N(C)C)/C#N
• Canonical SMILES: N#C/C(=C/N(C)C)/c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H12N4/c1-16(2)8-9(7-13)12-14-10-5-3-4-6-11(10)15-12/h3-6,8H,1-2H3,(H,14,15)/b9-8-
• InChIKey: GZORTPUDCQBPOH-HJWRWDBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(1H-1,3-benzodiazol-2-yl)-3-(dimethylamino)prop-2-enenitrile
• IUPAC Traditional name: (2Z)-2-(1H-1,3-benzodiazol-2-yl)-3-(dimethylamino)prop-2-enenitrile
• Synonyms: (2Z)-2-(1H-Benzimidazol-2-yl)-3-(dimethylamino)-acrylonitrile; (Z)-2-(1H-benzo[d]imidazol-2-yl)-3-(dimethylamino)acrylonitrile

Database IDs

• MDL Number: MFCD11558231
• PubChem SID: 162064388
• PubChem CID: 702580

CALCULATED PROPERTIES

• Acid pKa: 10.449096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.672005
• LogD (pH = 7.4): 1.6770791
• Log P: 1.6774887
• Molar Refractivity: 62.815 cm^3
• Polarizability: 24.682005 Å^3
• Polar Surface Area: 55.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false