2-cyano-N-cyclohexyl-N-methylacetamide

• ChemBase ID: 33413
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: C(=O)(N(C1CCCCC1)C)CC#N
• Canonical SMILES: CN(C(=O)CC#N)C1CCCCC1
• InChI: InChI=1S/C10H16N2O/c1-12(10(13)7-8-11)9-5-3-2-4-6-9/h9H,2-7H2,1H3
• InChIKey: QWXZDXBIPFRDGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-cyclohexyl-N-methylacetamide
• IUPAC Traditional name: 2-cyano-N-cyclohexyl-N-methylacetamide
• Synonyms: 2-Cyano-N-cyclohexyl-N-methylacetamide

Database IDs

• MDL Number: MFCD09945264
• PubChem SID: 160996720
• PubChem CID: 24705833

CALCULATED PROPERTIES

• Acid pKa: 8.441935
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.166016
• LogD (pH = 7.4): 1.1288061
• Log P: 1.1665117
• Molar Refractivity: 50.5969 cm^3
• Polarizability: 19.475931 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 1.039

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%