3-(2-phenyl-1H-imidazol-1-yl)propanenitrile

• ChemBase ID: 798561
• Molecular Formular: C12H11N3
• Molecular Mass: 197.23584
• Monoisotopic Mass: 197.09529737
• SMILES: C(#N)CCn1c(ncc1)c1ccccc1
• Canonical SMILES: N#CCCn1ccnc1c1ccccc1
• InChI: InChI=1S/C12H11N3/c13-7-4-9-15-10-8-14-12(15)11-5-2-1-3-6-11/h1-3,5-6,8,10H,4,9H2
• InChIKey: BVYPJEBKDLFIDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenyl-1H-imidazol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(2-phenylimidazol-1-yl)propanenitrile
• Synonyms: 3-(2-phenyl-1h-imidazol-1-yl)propanenitrile

Database IDs

• CAS Number: 23996-12-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2819127
• LogD (pH = 7.4): 1.854875
• Log P: 1.876167
• Molar Refractivity: 68.7744 cm^3
• Polarizability: 22.788559 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%