2-[4-(1H-imidazol-1-ylmethyl)phenyl]benzonitrile

• ChemBase ID: 253501
• Molecular Formular: C17H13N3
• Molecular Mass: 259.30522
• Monoisotopic Mass: 259.11094743
• SMILES: n1cn(cc1)Cc1ccc(c2c(C#N)cccc2)cc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(cc1)Cn1ccnc1
• InChI: InChI=1S/C17H13N3/c18-11-16-3-1-2-4-17(16)15-7-5-14(6-8-15)12-20-10-9-19-13-20/h1-10,13H,12H2
• InChIKey: KLHYBHXZYOJIEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-imidazol-1-ylmethyl)phenyl]benzonitrile
• IUPAC Traditional name: 2-[4-(imidazol-1-ylmethyl)phenyl]benzonitrile
• Synonyms: 4'-(1H-imidazol-1-ylmethyl)-1,1'-biphenyl-2-carbonitrile

Database IDs

• MDL Number: MFCD09040549
• PubChem SID: 164309411
• PubChem CID: 16227860

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.778083
• LogD (pH = 7.4): 3.2426822
• Log P: 3.3062465
• Molar Refractivity: 79.3799 cm^3
• Polarizability: 31.358301 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.076

Product Information

• Purity: 95%