2-(methylcarbamoyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 312246
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C1(C(C(=O)O)CCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)C1CCCCC1C(=O)O
• InChI: InChI=1S/C9H15NO3/c1-10-8(11)6-4-2-3-5-7(6)9(12)13/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)
• InChIKey: HSZWGVYHRFLVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylcarbamoyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-(methylcarbamoyl)cyclohexane-1-carboxylic acid
• Synonyms: 2-[(methylamino)carbonyl]cyclohexanecarboxylic acid

Database IDs

• CAS Number: 716362-44-6
• MDL Number: MFCD08691869

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.50628996
• LogD (pH = 7.4): -2.275605
• Log P: 0.5296345
• Molar Refractivity: 46.8047 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 66.4 Å^2