[2-(2-chloro-5-nitropyridin-4-yl)ethenyl]dimethylamine

• ChemBase编号: 247788
• 分子式: C9H10ClN3O2
• 平均质量: 227.6476
• 单一同位素质量: 227.04615426
• SMILES: [N+](=O)(c1c(/C=C/N(C)C)cc(nc1)Cl)[O-]
• Canonical SMILES: CN(/C=C/c1cc(Cl)ncc1[N+](=O)[O-])C
• InChI: InChI=1S/C9H10ClN3O2/c1-12(2)4-3-7-5-9(10)11-6-8(7)13(14)15/h3-6H,1-2H3
• InChIKey: ZKXSBZKRONWVMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-chloro-5-nitropyridin-4-yl)ethenyl]dimethylamine; [(E)-2-(2-chloro-5-nitropyridin-4-yl)ethenyl]dimethylamine
• IUPAC传统名: [2-(2-chloro-5-nitropyridin-4-yl)ethenyl]dimethylamine; [(E)-2-(2-chloro-5-nitropyridin-4-yl)ethenyl]dimethylamine
• 别名: [2-(2-chloro-5-nitropyridin-4-yl)ethenyl]dimethylamine; [2-(2-Chloro-5-nitropyridin-4-yl)vinyl]dimethylamine

登记号

• CAS号: 142078-36-2
• MDL号: MFCD00229171
• PubChem SID: 164303698
• PubChem CID: 6163756

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40273175
• LogD (pH = 7.4): 1.7179358
• Log P: 1.8445164
• 摩尔折射率: 59.4785 cm^3
• 极化性: 21.636618 Å^3
• 极化表面积: 59.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.049

产品相关信息

• 纯度: 95%; 95+%