3-ethyl-3-(4-methylphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 242938
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: C1(=O)NC(=O)CC1(c1ccc(cc1)C)CC
• Canonical SMILES: CCC1(CC(=O)NC1=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H15NO2/c1-3-13(8-11(15)14-12(13)16)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,14,15,16)
• InChIKey: IOHDQQKVEJHTAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-3-(4-methylphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-ethyl-3-(4-methylphenyl)pyrrolidine-2,5-dione
• Synonyms: 3-ethyl-3-(4-methylphenyl)pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD11104839
• PubChem SID: 164298848
• PubChem CID: 43155324

CALCULATED PROPERTIES

• Acid pKa: 10.07417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1973116
• LogD (pH = 7.4): 2.196415
• Log P: 2.197323
• Molar Refractivity: 61.0941 cm^3
• Polarizability: 23.689577 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.933

Product Information

• Purity: 95%