{amino[4-(3,5-dichlorophenoxy)-3-nitrophenyl]methylidene}amino 2-chloroacetate

• ChemBase编号: 86477
• 分子式: C15H10Cl3N3O5
• 平均质量: 418.616
• 单一同位素质量: 416.96860348
• SMILES: [N+](=O)(c1cc(ccc1Oc1cc(cc(c1)Cl)Cl)/C(=N/OC(=O)CCl)/N)[O-]
• Canonical SMILES: ClCC(=O)O/N=C(/c1ccc(c(c1)[N+](=O)[O-])Oc1cc(Cl)cc(c1)Cl)\N
• InChI: InChI=1S/C15H10Cl3N3O5/c16-7-14(22)26-20-15(19)8-1-2-13(12(3-8)21(23)24)25-11-5-9(17)4-10(18)6-11/h1-6H,7H2,(H2,19,20)
• InChIKey: LEDUWJZHZNZBAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {amino[4-(3,5-dichlorophenoxy)-3-nitrophenyl]methylidene}amino 2-chloroacetate
• IUPAC传统名: {amino[4-(3,5-dichlorophenoxy)-3-nitrophenyl]methylidene}amino 2-chloroacetate
• 别名: O1-(2-chloroacetyl)-4-(3,5-dichlorophenoxy)-3-nitrobenzene-1-carbohydroximamide

登记号

• MDL号: MFCD00177456
• PubChem SID: 162073593
• PubChem CID: 9583053

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2176213
• LogD (pH = 7.4): 4.219111
• Log P: 4.21913
• 摩尔折射率: 96.16 cm^3
• 极化性: 36.532654 Å^3
• 极化表面积: 119.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true