3,4-dichloro-1-(2,6-dibromo-4-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 81682
• Molecular Formular: C11H5Br2Cl2NO2
• Molecular Mass: 413.8769
• Monoisotopic Mass: 410.80640777
• SMILES: N1(c2c(cc(cc2Br)C)Br)C(=O)C(=C(C1=O)Cl)Cl
• Canonical SMILES: O=C1C(=C(C(=O)N1c1c(Br)cc(cc1Br)C)Cl)Cl
• InChI: InChI=1S/C11H5Br2Cl2NO2/c1-4-2-5(12)9(6(13)3-4)16-10(17)7(14)8(15)11(16)18/h2-3H,1H3
• InChIKey: KSIPQPJDGQDGQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-1-(2,6-dibromo-4-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3,4-dichloro-1-(2,6-dibromo-4-methylphenyl)pyrrole-2,5-dione
• Synonyms: 3,4-dichloro-1-(2,6-dibromo-4-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD00178135
• PubChem SID: 162068801
• PubChem CID: 2777616

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.074563
• LogD (pH = 7.4): 4.074563
• Log P: 4.074563
• Molar Refractivity: 77.8951 cm^3
• Polarizability: 29.63884 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true