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

• ChemBase ID: 25271
• Molecular Formular: C11H7NO4
• Molecular Mass: 217.17758
• Monoisotopic Mass: 217.03750771
• SMILES: N1(C(=O)C=CC1=O)c1cc(C(=O)O)ccc1
• Canonical SMILES: O=C1C=CC(=O)N1c1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H7NO4/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16/h1-6H,(H,15,16)
• InChIKey: ZJGBFJBMTKEFNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 3-(2,5-dioxopyrrol-1-yl)benzoic acid
• Synonyms: 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid; N-(3-Benzoic acid)maleimide; 3-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)-benzoic acid

Database IDs

• CAS Number: 17057-07-7
• MDL Number: MFCD00022572
• PubChem SID: 160988578
• PubChem CID: 86926

CALCULATED PROPERTIES

• Acid pKa: 3.8908167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7112746
• LogD (pH = 7.4): -2.3150182
• Log P: 0.9033145
• Molar Refractivity: 55.2819 cm^3
• Polarizability: 20.394138 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 1.212

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%