3-(4-chloro-3-nitrophenyl)-5-methyl-1,2,4-oxadiazole

• ChemBase编号: 121670
• 分子式: C9H6ClN3O3
• 平均质量: 239.61524
• 单一同位素质量: 239.00976875
• SMILES: n1c(noc1C)c1cc([N+](=O)[O-])c(cc1)Cl
• Canonical SMILES: Cc1onc(n1)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C9H6ClN3O3/c1-5-11-9(12-16-5)6-2-3-7(10)8(4-6)13(14)15/h2-4H,1H3
• InChIKey: OQMRBJFNWODKHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-3-nitrophenyl)-5-methyl-1,2,4-oxadiazole
• IUPAC传统名: 3-(4-chloro-3-nitrophenyl)-5-methyl-1,2,4-oxadiazole
• 别名: 3-(4-chloro-3-nitrophenyl)-5-methyl-1,2,4-oxadiazole

登记号

• PubChem SID: 162216023
• PubChem CID: 4902671

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8770602
• LogD (pH = 7.4): 2.8770604
• Log P: 2.8770604
• 摩尔折射率: 68.6554 cm^3
• 极化性: 21.39153 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true