1-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase编号: 230613
• 分子式: C12H10ClNO3
• 平均质量: 251.6657
• 单一同位素质量: 251.03492087
• SMILES: N1(c2c(cc(c(c2)C)Cl)OC)C(=O)C=CC1=O
• Canonical SMILES: COc1cc(Cl)c(cc1N1C(=O)C=CC1=O)C
• InChI: InChI=1S/C12H10ClNO3/c1-7-5-9(10(17-2)6-8(7)13)14-11(15)3-4-12(14)16/h3-6H,1-2H3
• InChIKey: MLCLPRDEYYUNCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC传统名: 1-(4-chloro-2-methoxy-5-methylphenyl)pyrrole-2,5-dione
• 别名: 1-(4-Chloro-2-methoxy-5-methyl-phenyl)-pyrrole-2,5-dione

登记号

• MDL号: MFCD03966893
• PubChem SID: 164286523
• PubChem CID: 2392335

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2055256
• LogD (pH = 7.4): 2.2055264
• Log P: 2.2055264
• 摩尔折射率: 64.3349 cm^3
• 极化性: 24.202263 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.661

产品相关信息

• 纯度: 95%