1-[1-(2-chloro-5-nitrophenyl)ethylidene]-2-methylhydrazine

• ChemBase编号: 81459
• 分子式: C9H10ClN3O2
• 平均质量: 227.6476
• 单一同位素质量: 227.04615426
• SMILES: [N+](=O)(c1ccc(c(c1)/C(=N/NC)/C)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(/C(=N/NC)/C)c(cc1)Cl
• InChI: InChI=1S/C9H10ClN3O2/c1-6(12-11-2)8-5-7(13(14)15)3-4-9(8)10/h3-5,11H,1-2H3
• InChIKey: JVXRWEKGPXHFAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-chloro-5-nitrophenyl)ethylidene]-2-methylhydrazine
• IUPAC传统名: 1-[1-(2-chloro-5-nitrophenyl)ethylidene]-2-methylhydrazine
• 别名: 1-(2-chloro-5-nitrophenyl)ethan-1-one 1-methylhydrazone

登记号

• MDL号: MFCD00830011
• PubChem SID: 162068578
• PubChem CID: 9582162

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.014659
• LogD (pH = 7.4): 2.0147824
• Log P: 2.014784
• 摩尔折射率: 69.459 cm^3
• 极化性: 21.79906 Å^3
• 极化表面积: 70.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true