1-[2-(2-chlorophenyl)-2-oxoethyl]pyrrolidine-2,5-dione

• ChemBase ID: 264054
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: N1(CC(=O)c2c(Cl)cccc2)C(=O)CCC1=O
• Canonical SMILES: O=C1CCC(=O)N1CC(=O)c1ccccc1Cl
• InChI: InChI=1S/C12H10ClNO3/c13-9-4-2-1-3-8(9)10(15)7-14-11(16)5-6-12(14)17/h1-4H,5-7H2
• InChIKey: ABHPRWSHYMYPFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-chlorophenyl)-2-oxoethyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-[2-(2-chlorophenyl)-2-oxoethyl]pyrrolidine-2,5-dione
• Synonyms: 1-[2-(2-chlorophenyl)-2-oxoethyl]pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD13196238
• PubChem SID: 164319964
• PubChem CID: 45792482

CALCULATED PROPERTIES

• Acid pKa: 14.913681
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0664716
• LogD (pH = 7.4): 1.0664716
• Log P: 1.0664716
• Molar Refractivity: 61.8846 cm^3
• Polarizability: 23.941439 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.426

Product Information

• Purity: 95%