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

• ChemBase ID: 35143
• Molecular Formular: C11H6ClNO4
• Molecular Mass: 251.62264
• Monoisotopic Mass: 250.99853536
• SMILES: N1(c2cc(C(=O)O)ccc2Cl)C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1cc(ccc1Cl)C(=O)O
• InChI: InChI=1S/C11H6ClNO4/c12-7-2-1-6(11(16)17)5-8(7)13-9(14)3-4-10(13)15/h1-5H,(H,16,17)
• InChIKey: XTMGIPYXOVMOCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00022564
• PubChem SID: 160998450
• PubChem CID: 869083

CALCULATED PROPERTIES

• Acid pKa: 3.9195879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.079491585
• LogD (pH = 7.4): -1.6960181
• Log P: 1.5073591
• Molar Refractivity: 60.0867 cm^3
• Polarizability: 22.364584 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false