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

• ChemBase编号: 81682
• 分子式: C11H5Br2Cl2NO2
• 平均质量: 413.8769
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3,4-dichloro-1-(2,6-dibromo-4-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC传统名: 3,4-dichloro-1-(2,6-dibromo-4-methylphenyl)pyrrole-2,5-dione
• 别名: 3,4-dichloro-1-(2,6-dibromo-4-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

登记号

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

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.074563
• LogD (pH = 7.4): 4.074563
• Log P: 4.074563
• 摩尔折射率: 77.8951 cm^3
• 极化性: 29.63884 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true