N-(1-cyanocyclohexyl)benzamide

• ChemBase ID: 274381
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: C(=O)(NC1(C#N)CCCCC1)c1ccccc1
• Canonical SMILES: N#CC1(CCCCC1)NC(=O)c1ccccc1
• InChI: InChI=1S/C14H16N2O/c15-11-14(9-5-2-6-10-14)16-13(17)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10H2,(H,16,17)
• InChIKey: CFCBDGZNNIYDQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11226413
• PubChem SID: 164330291
• PubChem CID: 569482

CALCULATED PROPERTIES

• Acid pKa: 14.674518
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6109118
• LogD (pH = 7.4): 2.610912
• Log P: 2.610912
• Molar Refractivity: 66.151 cm^3
• Polarizability: 25.161787 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.161

Product Information

• Purity: 95%