1-(2-oxo-2-phenylethyl)pyrrolidine-2,5-dione

• ChemBase ID: 264055
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: N1(C(=O)CCC1=O)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CN1C(=O)CCC1=O
• InChI: InChI=1S/C12H11NO3/c14-10(9-4-2-1-3-5-9)8-13-11(15)6-7-12(13)16/h1-5H,6-8H2
• InChIKey: KVRVASVVKKAZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-oxo-2-phenylethyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(2-oxo-2-phenylethyl)pyrrolidine-2,5-dione
• Synonyms: 1-(2-oxo-2-phenylethyl)pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD00662596
• PubChem SID: 164319965
• PubChem CID: 717114

CALCULATED PROPERTIES

• Acid pKa: 15.412314
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46242687
• LogD (pH = 7.4): 0.46242687
• Log P: 0.46242687
• Molar Refractivity: 57.0798 cm^3
• Polarizability: 22.005257 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.897

Product Information

• Purity: 95%