2-cyano-N-cyclohexylacetamide

• ChemBase ID: 34594
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: N#CCC(=O)NC1CCCCC1
• Canonical SMILES: N#CCC(=O)NC1CCCCC1
• InChI: InChI=1S/C9H14N2O/c10-7-6-9(12)11-8-4-2-1-3-5-8/h8H,1-6H2,(H,11,12)
• InChIKey: RURWLUVLDBYUEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-cyclohexylacetamide
• IUPAC Traditional name: 2-cyano-N-cyclohexylacetamide
• Synonyms: 2-Cyano-N-cyclohexylacetamide; 2-Cyano-N-cyclohexyl-acetamide

Database IDs

• CAS Number: 15029-38-6
• MDL Number: MFCD00228093
• PubChem SID: 160997901
• PubChem CID: 706143

CALCULATED PROPERTIES

• Acid pKa: 8.4767475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.94237983
• LogD (pH = 7.4): 0.9080598
• Log P: 0.94283557
• Molar Refractivity: 45.7002 cm^3
• Polarizability: 17.639381 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 0.61

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%