N-(1-cyano-1-methylethyl)benzamide

• ChemBase ID: 275364
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: C(=O)(NC(C#N)(C)C)c1ccccc1
• Canonical SMILES: N#CC(NC(=O)c1ccccc1)(C)C
• InChI: InChI=1S/C11H12N2O/c1-11(2,8-12)13-10(14)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,14)
• InChIKey: KQMOBXIDUMSODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyano-1-methylethyl)benzamide
• IUPAC Traditional name: N-(1-cyano-1-methylethyl)benzamide
• Synonyms: N-(1-cyano-1-methylethyl)benzamide

Database IDs

• MDL Number: MFCD00835185
• PubChem SID: 164331274
• PubChem CID: 3748397

CALCULATED PROPERTIES

• Acid pKa: 14.682214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5850244
• LogD (pH = 7.4): 1.5850245
• Log P: 1.5850245
• Molar Refractivity: 54.3042 cm^3
• Polarizability: 20.366467 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 0.848

Product Information

• Purity: 95%