1-(1-oxo-1-phenylpropan-2-yl)pyrrolidine-2,5-dione

• ChemBase ID: 271084
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: N1(C(C(=O)c2ccccc2)C)C(=O)CCC1=O
• Canonical SMILES: CC(C(=O)c1ccccc1)N1C(=O)CCC1=O
• InChI: InChI=1S/C13H13NO3/c1-9(14-11(15)7-8-12(14)16)13(17)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
• InChIKey: KXTSYQATORYQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977066
• PubChem SID: 164326994
• PubChem CID: 50987525

CALCULATED PROPERTIES

• Acid pKa: 15.788264
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0311911
• LogD (pH = 7.4): 1.0311911
• Log P: 1.0311911
• Molar Refractivity: 61.5737 cm^3
• Polarizability: 23.839468 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.206

Product Information

• Purity: 95%