2-(1-benzyl-1H-imidazol-5-yl)acetonitrile

• ChemBase ID: 309294
• Molecular Formular: C12H11N3
• Molecular Mass: 197.23584
• Monoisotopic Mass: 197.09529737
• SMILES: n1(c(cnc1)CC#N)Cc1ccccc1
• Canonical SMILES: N#CCc1cncn1Cc1ccccc1
• InChI: InChI=1S/C12H11N3/c13-7-6-12-8-14-10-15(12)9-11-4-2-1-3-5-11/h1-5,8,10H,6,9H2
• InChIKey: JMMYTVRVOOMPDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-1H-imidazol-5-yl)acetonitrile
• IUPAC Traditional name: 2-(3-benzylimidazol-4-yl)acetonitrile
• Synonyms: (1-benzyl-1H-imidazol-5-yl)acetonitrile

Database IDs

• CAS Number: 1256643-67-0
• MDL Number: MFCD18381911

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9491575
• LogD (pH = 7.4): 1.3878974
• Log P: 1.4186232
• Molar Refractivity: 58.6865 cm^3
• Polarizability: 22.020071 Å^3
• Polar Surface Area: 41.61 Å^2