3-(1H-1,3-benzodiazol-1-yl)propanenitrile

• ChemBase ID: 113463
• Molecular Formular: C10H9N3
• Molecular Mass: 171.19856
• Monoisotopic Mass: 171.0796473
• SMILES: n1cn(c2c1cccc2)CCC#N
• Canonical SMILES: N#CCCn1cnc2c1cccc2
• InChI: InChI=1S/C10H9N3/c11-6-3-7-13-8-12-9-4-1-2-5-10(9)13/h1-2,4-5,8H,3,7H2
• InChIKey: HCNGGCURDWJVBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)propanenitrile
• Synonyms: 3-Benzoimidazol-1-yl-propionitrile

Database IDs

• CAS Number: 4414-84-0
• MDL Number: MFCD00817166
• PubChem SID: 162098758
• PubChem CID: 2998555

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9537435
• LogD (pH = 7.4): 1.2498709
• Log P: 1.256125
• Molar Refractivity: 49.6285 cm^3
• Polarizability: 20.032406 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.254
• Hydrophobicity(logP): 1.036

Product Information

• Purity: 95%; 95+%