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

• ChemBase编号: 85565
• 分子式: C13H11Cl2NO2
• 平均质量: 284.13794
• 单一同位素质量: 283.01668396
• SMILES: N1(c2c(cccc2CC)C)C(=O)C(=C(C1=O)Cl)Cl
• Canonical SMILES: CCc1cccc(c1N1C(=O)C(=C(C1=O)Cl)Cl)C
• InChI: InChI=1S/C13H11Cl2NO2/c1-3-8-6-4-5-7(2)11(8)16-12(17)9(14)10(15)13(16)18/h4-6H,3H2,1-2H3
• InChIKey: NHRFTZYCKHERKF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00179633
• PubChem SID: 162072681
• PubChem CID: 2795440

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4950476
• LogD (pH = 7.4): 3.4950476
• Log P: 3.4950476
• 摩尔折射率: 72.2917 cm^3
• 极化性: 27.118387 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true