1,4-diethyl 2-[2-(4,5-dichloro-2-nitrophenyl)hydrazin-1-ylidene]butanedioate

• ChemBase编号: 83426
• 分子式: C14H15Cl2N3O6
• 平均质量: 392.1914
• 单一同位素质量: 391.03379058
• SMILES: [N+](=O)(c1cc(c(cc1N/N=C(/CC(=O)OCC)\C(=O)OCC)Cl)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(cc1N/N=C(\C(=O)OCC)/CC(=O)OCC)Cl
• InChI: InChI=1S/C14H15Cl2N3O6/c1-3-24-13(20)7-11(14(21)25-4-2)18-17-10-5-8(15)9(16)6-12(10)19(22)23/h5-6,17H,3-4,7H2,1-2H3
• InChIKey: OSJXLBSCHSRLTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-diethyl 2-[2-(4,5-dichloro-2-nitrophenyl)hydrazin-1-ylidene]butanedioate
• IUPAC传统名: 1,4-diethyl 2-[2-(4,5-dichloro-2-nitrophenyl)hydrazin-1-ylidene]butanedioate
• 别名: diethyl 2-[2-(4,5-dichloro-2-nitrophenyl)hydrazono]succinate

登记号

• MDL号: MFCD00100929
• PubChem SID: 162070544
• PubChem CID: 5879534

理论计算性质

• Acid pKa: 6.919814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.093865
• LogD (pH = 7.4): 4.5285788
• Log P: 5.109778
• 摩尔折射率: 92.0412 cm^3
• 极化性: 34.420643 Å^3
• 极化表面积: 122.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false