2-[2-(5-chloro-2-nitrophenyl)hydrazin-1-ylidene]pentanedioic acid

• ChemBase编号: 83425
• 分子式: C11H10ClN3O6
• 平均质量: 315.6666
• 单一同位素质量: 315.02581274
• SMILES: [N+](=O)(c1ccc(cc1N/N=C(\C(=O)O)/CCC(=O)O)Cl)[O-]
• Canonical SMILES: OC(=O)CC/C(=N/Nc1cc(Cl)ccc1[N+](=O)[O-])/C(=O)O
• InChI: InChI=1S/C11H10ClN3O6/c12-6-1-3-9(15(20)21)8(5-6)14-13-7(11(18)19)2-4-10(16)17/h1,3,5,14H,2,4H2,(H,16,17)(H,18,19)
• InChIKey: ZVEIPQJMMWHBQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-chloro-2-nitrophenyl)hydrazin-1-ylidene]pentanedioic acid
• IUPAC传统名: 2-[2-(5-chloro-2-nitrophenyl)hydrazin-1-ylidene]pentanedioic acid
• 别名: 2-[2-(5-chloro-2-nitrophenyl)hydrazono]pentanedioic acid

登记号

• MDL号: MFCD00100928
• PubChem SID: 162070543
• PubChem CID: 9582283

理论计算性质

• Acid pKa: 2.712279
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.5573032
• LogD (pH = 7.4): -3.7075865
• Log P: 3.1996303
• 摩尔折射率: 72.7502 cm^3
• 极化性: 26.543566 Å^3
• 极化表面积: 144.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true