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

• ChemBase ID: 83918
• Molecular Formular: C11H6BrCl2NO2
• Molecular Mass: 334.98084
• Monoisotopic Mass: 332.8958958
• SMILES: N1(c2ccc(c(c2)C)Br)C(=O)C(=C(C1=O)Cl)Cl
• Canonical SMILES: O=C1N(c2ccc(c(c2)C)Br)C(=O)C(=C1Cl)Cl
• InChI: InChI=1S/C11H6BrCl2NO2/c1-5-4-6(2-3-7(5)12)15-10(16)8(13)9(14)11(15)17/h2-4H,1H3
• InChIKey: UVJNAKWKPSDJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01935560
• PubChem SID: 162071034
• PubChem CID: 2781117

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3058102
• LogD (pH = 7.4): 3.3058102
• Log P: 3.3058102
• Molar Refractivity: 70.2723 cm^3
• Polarizability: 26.527422 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true