4-(cyanomethyl)phenyl N-phenylcarbamate

• ChemBase ID: 79071
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: N#CCc1ccc(cc1)OC(=O)Nc1ccccc1
• Canonical SMILES: N#CCc1ccc(cc1)OC(=O)Nc1ccccc1
• InChI: InChI=1S/C15H12N2O2/c16-11-10-12-6-8-14(9-7-12)19-15(18)17-13-4-2-1-3-5-13/h1-9H,10H2,(H,17,18)
• InChIKey: MIZOYFZCTNZOGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyanomethyl)phenyl N-phenylcarbamate
• IUPAC Traditional name: 4-(cyanomethyl)phenyl N-phenylcarbamate
• Synonyms: 4-(cyanomethyl)phenyl N-phenylcarbamate

Database IDs

• CAS Number: 175135-37-2
• MDL Number: MFCD00067748
• PubChem SID: 162043834
• PubChem CID: 2774655

CALCULATED PROPERTIES

• Acid pKa: 12.828397
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.183903
• LogD (pH = 7.4): 3.1839013
• Log P: 3.183903
• Molar Refractivity: 72.6091 cm^3
• Polarizability: 27.147806 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true