N-methylcyclohex-3-ene-1-carboxamide

• ChemBase ID: 83491
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: O=C(C1CC=CCC1)NC
• Canonical SMILES: CNC(=O)C1CCC=CC1
• InChI: InChI=1S/C8H13NO/c1-9-8(10)7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3,(H,9,10)
• InChIKey: DXXQJVHTEFQHMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylcyclohex-3-ene-1-carboxamide
• IUPAC Traditional name: N-methylcyclohex-3-ene-1-carboxamide
• Synonyms: N1-methylcyclohex-3-ene-1-carboxamide

Database IDs

• MDL Number: MFCD00663660
• PubChem SID: 162070609
• PubChem CID: 2780388

CALCULATED PROPERTIES

• Acid pKa: 16.30979
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9449673
• LogD (pH = 7.4): 0.9449683
• Log P: 0.9449683
• Molar Refractivity: 41.6814 cm^3
• Polarizability: 15.701157 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true