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

• ChemBase ID: 263229
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: N1(c2c(cc(C(=O)O)cc2)C)C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc(cc1C)C(=O)O
• InChI: InChI=1S/C12H9NO4/c1-7-6-8(12(16)17)2-3-9(7)13-10(14)4-5-11(13)15/h2-6H,1H3,(H,16,17)
• InChIKey: VRQWADPDINCGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06220820
• PubChem SID: 164319139
• PubChem CID: 16792442

CALCULATED PROPERTIES

• Acid pKa: 4.0217323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07198011
• LogD (pH = 7.4): -1.7297883
• Log P: 1.4167359
• Molar Refractivity: 60.3231 cm^3
• Polarizability: 22.147533 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 1.311

Product Information

• Purity: 95%