N-(1-cyanocyclopentyl)benzamide

• ChemBase ID: 275077
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: C(=O)(NC1(C#N)CCCC1)c1ccccc1
• Canonical SMILES: N#CC1(CCCC1)NC(=O)c1ccccc1
• InChI: InChI=1S/C13H14N2O/c14-10-13(8-4-5-9-13)15-12(16)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2,(H,15,16)
• InChIKey: ZWPJTMIVMQPYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09027904
• PubChem SID: 164330987
• PubChem CID: 569494

CALCULATED PROPERTIES

• Acid pKa: 14.674518
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.166343
• LogD (pH = 7.4): 2.1663435
• Log P: 2.1663435
• Molar Refractivity: 61.55 cm^3
• Polarizability: 23.320694 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.602

Product Information

• Purity: 95%