2-oxocyclohexane-1-carboxamide

• ChemBase ID: 25199
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: C1(C(=O)N)C(=O)CCCC1
• Canonical SMILES: O=C1CCCCC1C(=O)N
• InChI: InChI=1S/C7H11NO2/c8-7(10)5-3-1-2-4-6(5)9/h5H,1-4H2,(H2,8,10)
• InChIKey: VEJFDOHDNHTOHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxocyclohexane-1-carboxamide
• IUPAC Traditional name: 2-oxocyclohexane-1-carboxamide
• Synonyms: 2-Oxocyclohexanecarboxamide

Database IDs

• MDL Number: MFCD00068024
• PubChem SID: 160988506
• PubChem CID: 587989

CALCULATED PROPERTIES

• Acid pKa: 10.883973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41592875
• LogD (pH = 7.4): 0.4157892
• Log P: 0.41593054
• Molar Refractivity: 36.3613 cm^3
• Polarizability: 14.211085 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false