3-{[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)amino]methyl}benzonitrile

• ChemBase ID: 275955
• Molecular Formular: C15H12N4O
• Molecular Mass: 264.28198
• Monoisotopic Mass: 264.10111102
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)NCc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CNc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C15H12N4O/c16-8-10-2-1-3-11(6-10)9-17-12-4-5-13-14(7-12)19-15(20)18-13/h1-7,17H,9H2,(H2,18,19,20)
• InChIKey: BBEUUIFFLQLBAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)amino]methyl}benzonitrile
• IUPAC Traditional name: 3-{[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)amino]methyl}benzonitrile
• Synonyms: 3-{[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)amino]methyl}benzonitrile

Database IDs

• MDL Number: MFCD12458517
• PubChem SID: 164331865
• PubChem CID: 28622292

CALCULATED PROPERTIES

• Acid pKa: 12.905253
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1947756
• LogD (pH = 7.4): 2.1987052
• Log P: 2.1987567
• Molar Refractivity: 80.5228 cm^3
• Polarizability: 28.160099 Å^3
• Polar Surface Area: 76.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 1.508

Product Information

• Purity: 95%