3-[(1-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)amino]benzoic acid

• ChemBase ID: 221022
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: N1(C(=O)C(=CC1=O)Nc1cc(C(=O)O)ccc1)C
• Canonical SMILES: O=C1C=C(C(=O)N1C)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H10N2O4/c1-14-10(15)6-9(11(14)16)13-8-4-2-3-7(5-8)12(17)18/h2-6,13H,1H3,(H,17,18)
• InChIKey: BMQNQNPCAVSGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)amino]benzoic acid
• IUPAC Traditional name: 3-[(1-methyl-2,5-dioxopyrrol-3-yl)amino]benzoic acid

Database IDs

• PubChem SID: 164276932
• PubChem CID: 16646132

CALCULATED PROPERTIES

• Acid pKa: 4.7464113
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6624048
• LogD (pH = 7.4): -2.4394314
• Log P: 0.16100027
• Molar Refractivity: 65.4622 cm^3
• Polarizability: 23.3975 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds