1-(4-methyl-2-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 91531
• Molecular Formular: C11H8N2O4
• Molecular Mass: 232.19222
• Monoisotopic Mass: 232.04840675
• SMILES: N1(c2ccc(cc2[N+](=O)[O-])C)C(=O)C=CC1=O
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])N1C(=O)C=CC1=O
• InChI: InChI=1S/C11H8N2O4/c1-7-2-3-8(9(6-7)13(16)17)12-10(14)4-5-11(12)15/h2-6H,1H3
• InChIKey: BHSSXQLSMUDQIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-2-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(4-methyl-2-nitrophenyl)pyrrole-2,5-dione
• Synonyms: N-(4-Methyl-2-nitrophenyl)maleimide; 1-(4-Methyl-2-nitro-phenyl)-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD00525926
• PubChem SID: 162078230
• PubChem CID: 2834581

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6991366
• LogD (pH = 7.4): 1.6991372
• Log P: 1.6991372
• Molar Refractivity: 60.3916 cm^3
• Polarizability: 21.710186 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.991

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%