2-[(2-chloro-3-oxocyclohex-1-en-1-yl)amino]benzoic acid

• ChemBase ID: 74583
• Molecular Formular: C13H12ClNO3
• Molecular Mass: 265.69228
• Monoisotopic Mass: 265.05057093
• SMILES: N(C1=C(C(=O)CCC1)Cl)c1c(cccc1)C(=O)O
• Canonical SMILES: O=C1CCCC(=C1Cl)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C13H12ClNO3/c14-12-10(6-3-7-11(12)16)15-9-5-2-1-4-8(9)13(17)18/h1-2,4-5,15H,3,6-7H2,(H,17,18)
• InChIKey: BCYBETOJGFRLIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chloro-3-oxocyclohex-1-en-1-yl)amino]benzoic acid
• IUPAC Traditional name: 2-[(2-chloro-3-oxocyclohex-1-en-1-yl)amino]benzoic acid
• Synonyms: 2-[(2-chloro-3-oxocyclohex-1-enyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD00129282
• PubChem SID: 162039502
• PubChem CID: 2737698

CALCULATED PROPERTIES

• Acid pKa: 3.9128044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1967446
• LogD (pH = 7.4): -0.41682816
• Log P: 2.7901006
• Molar Refractivity: 71.425 cm^3
• Polarizability: 25.840212 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true