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

• ChemBase ID: 262659
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: N1(C(=O)C=C(C1=O)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)N1C(=O)C=C(C1=O)C
• InChI: InChI=1S/C12H9NO4/c1-7-6-10(14)13(11(7)15)9-4-2-8(3-5-9)12(16)17/h2-6H,1H3,(H,16,17)
• InChIKey: KMCMXICWYKCOCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11643028
• PubChem SID: 164318569
• PubChem CID: 17604105

CALCULATED PROPERTIES

• Acid pKa: 4.0182915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19318533
• LogD (pH = 7.4): -1.8496913
• Log P: 1.298865
• Molar Refractivity: 59.639 cm^3
• Polarizability: 22.219707 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 1.731

Product Information

• Purity: 95%