methyl 3-(3,4-dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)thiophene-2-carboxylate

• ChemBase编号: 83924
• 分子式: C10H5Cl2NO4S
• 平均质量: 306.122
• 单一同位素质量: 304.93163401
• SMILES: N1(c2c(C(=O)OC)scc2)C(=O)C(=C(C1=O)Cl)Cl
• Canonical SMILES: COC(=O)c1sccc1N1C(=O)C(=C(C1=O)Cl)Cl
• InChI: InChI=1S/C10H5Cl2NO4S/c1-17-10(16)7-4(2-3-18-7)13-8(14)5(11)6(12)9(13)15/h2-3H,1H3
• InChIKey: QHLXDUUMOIZYAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3,4-dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-(3,4-dichloro-2,5-dioxopyrrol-1-yl)thiophene-2-carboxylate
• 别名: methyl 3-(3,4-dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)thiophene-2-carboxylate

登记号

• MDL号: MFCD01935573
• PubChem SID: 162071040
• PubChem CID: 2781128

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9399946
• LogD (pH = 7.4): 1.9399946
• Log P: 1.9399946
• 摩尔折射率: 66.5235 cm^3
• 极化性: 25.15781 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true