2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetonitrile

• ChemBase ID: 308346
• Molecular Formular: C10H9N3
• Molecular Mass: 171.19856
• Monoisotopic Mass: 171.0796473
• SMILES: n1c(n(c2c1cccc2)CC#N)C
• Canonical SMILES: N#CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C10H9N3/c1-8-12-9-4-2-3-5-10(9)13(8)7-6-11/h2-5H,7H2,1H3
• InChIKey: ZFYCTZWIDBOUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(2-methyl-1,3-benzodiazol-1-yl)acetonitrile
• Synonyms: (2-methyl-1H-benzimidazol-1-yl)acetonitrile

Database IDs

• CAS Number: 54980-87-9
• MDL Number: MFCD00586183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.53370225
• LogD (pH = 7.4): 1.1236336
• Log P: 1.142177
• Molar Refractivity: 49.3698 cm^3
• Polarizability: 19.949265 Å^3
• Polar Surface Area: 41.61 Å^2