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

• ChemBase编号: 83904
• 分子式: C14H13Cl2NO2
• 平均质量: 298.16452
• 单一同位素质量: 297.03233402
• SMILES: N1(c2c(cccc2CC)CC)C(=O)C(=C(C1=O)Cl)Cl
• Canonical SMILES: CCc1cccc(c1N1C(=O)C(=C(C1=O)Cl)Cl)CC
• InChI: InChI=1S/C14H13Cl2NO2/c1-3-8-6-5-7-9(4-2)12(8)17-13(18)10(15)11(16)14(17)19/h5-7H,3-4H2,1-2H3
• InChIKey: ORINIFVNZFZTBF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01764113
• PubChem SID: 162071020
• PubChem CID: 2781093

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9396162
• LogD (pH = 7.4): 3.9396164
• Log P: 3.9396164
• 摩尔折射率: 76.8927 cm^3
• 极化性: 28.946077 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true