1-(2-oxopropyl)pyrrolidine-2,5-dione

• ChemBase ID: 76651
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: N1(CC(=O)C)C(=O)CCC1=O
• Canonical SMILES: CC(=O)CN1C(=O)CCC1=O
• InChI: InChI=1S/C7H9NO3/c1-5(9)4-8-6(10)2-3-7(8)11/h2-4H2,1H3
• InChIKey: ZBGHJSWEZULLMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-oxopropyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(2-oxopropyl)pyrrolidine-2,5-dione
• Synonyms: 1-(2-Oxopropyl)pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD00466564
• PubChem SID: 162041555
• PubChem CID: 1382050

CALCULATED PROPERTIES

• Acid pKa: 18.96965
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.96218663
• LogD (pH = 7.4): -0.96218663
• Log P: -0.96218663
• Molar Refractivity: 36.8138 cm^3
• Polarizability: 14.354133 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant