2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}benzoic acid

• ChemBase ID: 201245
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: C1(=CNc2c(C(=O)O)cccc2)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)CC(=O)C1=CNc1ccccc1C(=O)O
• InChI: InChI=1S/C16H17NO4/c1-16(2)7-13(18)11(14(19)8-16)9-17-12-6-4-3-5-10(12)15(20)21/h3-6,9,17H,7-8H2,1-2H3,(H,20,21)
• InChIKey: BYSUDASOSGOPPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}benzoic acid
• IUPAC Traditional name: 2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}benzoic acid

Database IDs

• PubChem SID: 164257155
• PubChem CID: 745905

CALCULATED PROPERTIES

• Acid pKa: 3.9569933
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4599441
• LogD (pH = 7.4): -0.17245783
• Log P: 3.0107572
• Molar Refractivity: 79.5666 cm^3
• Polarizability: 29.564783 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds