3,4-dichloro-1-(2-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 83737
• Molecular Formular: C10H4Cl2N2O4
• Molecular Mass: 287.05576
• Monoisotopic Mass: 285.95481198
• SMILES: N1(c2ccccc2[N+](=O)[O-])C(=O)C(=C(C1=O)Cl)Cl
• Canonical SMILES: O=C1C(=C(C(=O)N1c1ccccc1[N+](=O)[O-])Cl)Cl
• InChI: InChI=1S/C10H4Cl2N2O4/c11-7-8(12)10(16)13(9(7)15)5-3-1-2-4-6(5)14(17)18/h1-4H
• InChIKey: PHTNJUDVKUBIFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-1-(2-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3,4-dichloro-1-(2-nitrophenyl)pyrrole-2,5-dione
• Synonyms: 3,4-dichloro-1-(2-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD00179232
• PubChem SID: 162070854
• PubChem CID: 2780845

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9636204
• LogD (pH = 7.4): 1.9636204
• Log P: 1.9636204
• Molar Refractivity: 64.933 cm^3
• Polarizability: 23.850967 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true