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

• ChemBase ID: 275465
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: N1(C(=O)C=C(C1=O)C)c1c(C(=O)O)cccc1
• Canonical SMILES: CC1=CC(=O)N(C1=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C12H9NO4/c1-7-6-10(14)13(11(7)15)9-5-3-2-4-8(9)12(16)17/h2-6H,1H3,(H,16,17)
• InChIKey: FGRSEKUPERCZCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11643027
• PubChem SID: 164331375
• PubChem CID: 11264734

CALCULATED PROPERTIES

• Acid pKa: 3.3419535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8448598
• LogD (pH = 7.4): -2.1181855
• Log P: 1.298865
• Molar Refractivity: 59.639 cm^3
• Polarizability: 22.221981 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 3.181

Product Information

• Purity: 95%