N-(1-cyanocyclohexyl)acetamide

• ChemBase ID: 252502
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: N#CC1(NC(=O)C)CCCCC1
• Canonical SMILES: N#CC1(CCCCC1)NC(=O)C
• InChI: InChI=1S/C9H14N2O/c1-8(12)11-9(7-10)5-3-2-4-6-9/h2-6H2,1H3,(H,11,12)
• InChIKey: HJKUYXOMJJUMLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4550-68-9
• MDL Number: MFCD01733741
• PubChem SID: 164308412
• PubChem CID: 199610

CALCULATED PROPERTIES

• Acid pKa: 8.395171
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75624794
• LogD (pH = 7.4): 0.71988314
• Log P: 0.7567376
• Molar Refractivity: 45.4805 cm^3
• Polarizability: 17.639381 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.51

Product Information

• Purity: 95%