2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid

• ChemBase ID: 16452
• Molecular Formular: C11H8ClNO4
• Molecular Mass: 253.63852
• Monoisotopic Mass: 253.01418542
• SMILES: c1(N2C(=O)CCC2=O)cc(c(cc1)Cl)C(=O)O
• Canonical SMILES: O=C1CCC(=O)N1c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C11H8ClNO4/c12-8-2-1-6(5-7(8)11(16)17)13-9(14)3-4-10(13)15/h1-2,5H,3-4H2,(H,16,17)
• InChIKey: VNFPUIQFBSACFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid
• Synonyms: 2-Chloro-5-(2,5-dioxo-pyrrolidin-1-yl)-benzoic acid

Database IDs

• MDL Number: MFCD01162786
• PubChem SID: 160979759
• PubChem CID: 792345

CALCULATED PROPERTIES

• Acid pKa: 2.8806093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4202628
• LogD (pH = 7.4): -2.337372
• Log P: 1.1497905
• Molar Refractivity: 59.0167 cm^3
• Polarizability: 22.615873 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