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

• ChemBase ID: 243914
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: C1(=O)NC(=O)CC1(c1ccc(cc1)C)C
• Canonical SMILES: O=C1NC(=O)CC1(C)c1ccc(cc1)C
• InChI: InChI=1S/C12H13NO2/c1-8-3-5-9(6-4-8)12(2)7-10(14)13-11(12)15/h3-6H,7H2,1-2H3,(H,13,14,15)
• InChIKey: ZOERMGLGLIDJMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11207860
• PubChem SID: 164299824
• PubChem CID: 43155395

CALCULATED PROPERTIES

• Acid pKa: 10.076927
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.752743
• LogD (pH = 7.4): 1.7518519
• Log P: 1.7527543
• Molar Refractivity: 56.4931 cm^3
• Polarizability: 21.849596 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.404

Product Information

• Purity: 95%