4-(3-chloro-2,5-dioxopyrrolidin-1-yl)phenyl acetate

• ChemBase ID: 76653
• Molecular Formular: C12H10ClNO4
• Molecular Mass: 267.6651
• Monoisotopic Mass: 267.02983549
• SMILES: N1(c2ccc(cc2)OC(=O)C)C(=O)C(CC1=O)Cl
• Canonical SMILES: CC(=O)Oc1ccc(cc1)N1C(=O)CC(C1=O)Cl
• InChI: InChI=1S/C12H10ClNO4/c1-7(15)18-9-4-2-8(3-5-9)14-11(16)6-10(13)12(14)17/h2-5,10H,6H2,1H3
• InChIKey: NCOSMOMALPHEFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-2,5-dioxopyrrolidin-1-yl)phenyl acetate
• IUPAC Traditional name: 4-(3-chloro-2,5-dioxopyrrolidin-1-yl)phenyl acetate
• Synonyms: 4-(3-Chloro-2,5-dioxopyrrolidin-1-yl)phenyl acetate

Database IDs

• MDL Number: MFCD03792686
• PubChem SID: 162041557
• PubChem CID: 3161310

CALCULATED PROPERTIES

• Acid pKa: 13.131287
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1348573
• LogD (pH = 7.4): 1.1348565
• Log P: 1.1348573
• Molar Refractivity: 62.4773 cm^3
• Polarizability: 24.614296 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant