1-methyl-3-[(4-methylphenyl)amino]pyrrolidine-2,5-dione

• ChemBase ID: 243075
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: N1(C(=O)C(CC1=O)Nc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)NC1CC(=O)N(C1=O)C
• InChI: InChI=1S/C12H14N2O2/c1-8-3-5-9(6-4-8)13-10-7-11(15)14(2)12(10)16/h3-6,10,13H,7H2,1-2H3
• InChIKey: BWNZYWZXAGBIFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-[(4-methylphenyl)amino]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-methyl-3-[(4-methylphenyl)amino]pyrrolidine-2,5-dione
• Synonyms: 1-methyl-3-[(4-methylphenyl)amino]pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD09311975
• PubChem SID: 164298985
• PubChem CID: 17409960

CALCULATED PROPERTIES

• Acid pKa: 13.937597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.992596
• LogD (pH = 7.4): 0.9930624
• Log P: 0.99306846
• Molar Refractivity: 61.548 cm^3
• Polarizability: 23.00048 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.153

Product Information

• Purity: 95%