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

• ChemBase ID: 309405
• Molecular Formular: C6H7N3
• Molecular Mass: 121.13988
• Monoisotopic Mass: 121.06399724
• SMILES: n1(c(cnc1)CC#N)C
• Canonical SMILES: Cn1cncc1CC#N
• InChI: InChI=1S/C6H7N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2H2,1H3
• InChIKey: PZMMOAYLVDGGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 41065-01-4
• MDL Number: MFCD01859735

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7891748
• LogD (pH = 7.4): -0.34135398
• Log P: -0.30584985
• Molar Refractivity: 34.0739 cm^3
• Polarizability: 12.434423 Å^3
• Polar Surface Area: 41.61 Å^2