1-benzylpyrrolidine-2,3-dione

• ChemBase ID: 276480
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: N1(C(=O)C(=O)CC1)Cc1ccccc1
• Canonical SMILES: O=C1N(CCC1=O)Cc1ccccc1
• InChI: InChI=1S/C11H11NO2/c13-10-6-7-12(11(10)14)8-9-4-2-1-3-5-9/h1-5H,6-8H2
• InChIKey: SYXGGMOJCHZAAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpyrrolidine-2,3-dione
• IUPAC Traditional name: 1-benzylpyrrolidine-2,3-dione
• Synonyms: 1-benzylpyrrolidine-2,3-dione

Database IDs

• MDL Number: MFCD11868757
• PubChem SID: 164332390
• PubChem CID: 11171472

CALCULATED PROPERTIES

• Acid pKa: 16.192135
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3690983
• LogD (pH = 7.4): 1.3690983
• Log P: 1.3690983
• Molar Refractivity: 52.3582 cm^3
• Polarizability: 20.08698 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.367

Product Information

• Purity: 95%