1-(4-methyl-3-nitrophenyl)pyrrolidine-2,5-dione

• ChemBase ID: 268627
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: N1(c2cc([N+](=O)[O-])c(cc2)C)C(=O)CCC1=O
• Canonical SMILES: O=C1CCC(=O)N1c1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C11H10N2O4/c1-7-2-3-8(6-9(7)13(16)17)12-10(14)4-5-11(12)15/h2-3,6H,4-5H2,1H3
• InChIKey: FTPARFGDHZFCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-3-nitrophenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(4-methyl-3-nitrophenyl)pyrrolidine-2,5-dione
• Synonyms: 1-(4-methyl-3-nitrophenyl)pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD01028285
• PubChem SID: 164324537
• PubChem CID: 50987627

CALCULATED PROPERTIES

• Acid pKa: 17.171192
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3415685
• LogD (pH = 7.4): 1.3415686
• Log P: 1.3415686
• Molar Refractivity: 59.3216 cm^3
• Polarizability: 21.959877 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.725

Product Information

• Purity: 95%