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

• ChemBase ID: 76652
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: N1(c2c(ccc(c2)C(=O)O)C)C(=O)C(=CC1=O)C
• Canonical SMILES: OC(=O)c1ccc(c(c1)N1C(=O)C=C(C1=O)C)C
• InChI: InChI=1S/C13H11NO4/c1-7-3-4-9(13(17)18)6-10(7)14-11(15)5-8(2)12(14)16/h3-6H,1-2H3,(H,17,18)
• InChIKey: YXHMXXBDBSEGIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(3-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 4-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)benzoic acid
• Synonyms: 3-(2,5-Dihydro-2,5-dioxo-3-methyl-1H-pyrrol-1-yl)-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD03410241
• PubChem SID: 162041556
• PubChem CID: 1263636

CALCULATED PROPERTIES

• Acid pKa: 4.1032314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40148753
• LogD (pH = 7.4): -1.2847072
• Log P: 1.8122864
• Molar Refractivity: 64.6802 cm^3
• Polarizability: 23.974962 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant