2-cyano-N-(2-methylcyclohexyl)acetamide

• ChemBase ID: 229105
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: N#CCC(=O)NC1C(C)CCCC1
• Canonical SMILES: N#CCC(=O)NC1CCCCC1C
• InChI: InChI=1S/C10H16N2O/c1-8-4-2-3-5-9(8)12-10(13)6-7-11/h8-9H,2-6H2,1H3,(H,12,13)
• InChIKey: XPUYGCBMIJLBQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(2-methylcyclohexyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(2-methylcyclohexyl)acetamide
• Synonyms: 2-Cyano-N-(2-methyl-cyclohexyl)-acetamide

Database IDs

• MDL Number: MFCD02720725
• PubChem SID: 164285015
• PubChem CID: 3843297

CALCULATED PROPERTIES

• Acid pKa: 8.478781
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3073545
• LogD (pH = 7.4): 1.273162
• Log P: 1.3078084
• Molar Refractivity: 50.1718 cm^3
• Polarizability: 19.475931 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.129

Product Information

• Purity: 95%