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

• ChemBase ID: 61293
• Molecular Formular: C11H8N2O4
• Molecular Mass: 232.19222
• Monoisotopic Mass: 232.04840675
• SMILES: N1(c2c(cc([N+](=O)[O-])cc2)C)C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C11H8N2O4/c1-7-6-8(13(16)17)2-3-9(7)12-10(14)4-5-11(12)15/h2-6H,1H3
• InChIKey: TVIXIDJRNIVCQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01593827
• PubChem SID: 162027034
• PubChem CID: 3958454

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6991355
• LogD (pH = 7.4): 1.6991371
• Log P: 1.6991372
• Molar Refractivity: 60.3916 cm^3
• Polarizability: 21.708046 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false