1-phenylpyrrolidine-2,4-dione

• ChemBase ID: 235638
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: N1(C(=O)CC(=O)C1)c1ccccc1
• Canonical SMILES: O=C1CC(=O)CN1c1ccccc1
• InChI: InChI=1S/C10H9NO2/c12-9-6-10(13)11(7-9)8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: YCWRLBFFWYMHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpyrrolidine-2,4-dione
• IUPAC Traditional name: 1-phenylpyrrolidine-2,4-dione
• Synonyms: 1-phenylpyrrolidine-2,4-dione

Database IDs

• MDL Number: MFCD20482733
• PubChem SID: 164291548
• PubChem CID: 21954875

CALCULATED PROPERTIES

• Acid pKa: 10.405549
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9981998
• LogD (pH = 7.4): 0.9977769
• Log P: 0.99820524
• Molar Refractivity: 47.373 cm^3
• Polarizability: 18.239182 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.25

Product Information

• Purity: 95%