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

• ChemBase ID: 77847
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: N1(c2ccccc2C(=O)O)C(=O)CCC1=O
• Canonical SMILES: O=C1CCC(=O)N1c1ccccc1C(=O)O
• InChI: InChI=1S/C11H9NO4/c13-9-5-6-10(14)12(9)8-4-2-1-3-7(8)11(15)16/h1-4H,5-6H2,(H,15,16)
• InChIKey: JJHXNCSOCYGXGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxopyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: BENZOICACID2succinimido
• Synonyms: 2-(2,5-Dioxopyrrolidin-1-yl)benzoic acid

Database IDs

• PubChem SID: 162104397
• PubChem CID: 7021346

CALCULATED PROPERTIES

• Acid pKa: 3.3607423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5793214
• LogD (pH = 7.4): -2.866763
• Log P: 0.54574585
• Molar Refractivity: 54.2119 cm^3
• Polarizability: 20.647396 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant