4-(1H-1,3-benzodiazol-1-ylmethyl)benzonitrile

• ChemBase ID: 265692
• Molecular Formular: C15H11N3
• Molecular Mass: 233.26794
• Monoisotopic Mass: 233.09529737
• SMILES: n1(cnc2c1cccc2)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C15H11N3/c16-9-12-5-7-13(8-6-12)10-18-11-17-14-3-1-2-4-15(14)18/h1-8,11H,10H2
• InChIKey: KZMYEQMVROHICO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-1-ylmethyl)benzonitrile
• IUPAC Traditional name: 4-(1,3-benzodiazol-1-ylmethyl)benzonitrile
• Synonyms: 4-(1H-1,3-benzodiazol-1-ylmethyl)benzonitrile

Database IDs

• MDL Number: MFCD02596562
• PubChem SID: 164321602
• PubChem CID: 863558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.774425
• LogD (pH = 7.4): 3.0579119
• Log P: 3.0637493
• Molar Refractivity: 70.1994 cm^3
• Polarizability: 27.89211 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.532

Product Information

• Purity: 95%