2-[2-(3-nitrophenyl)-2-oxoethoxy]-5-(trifluoromethyl)pyridin-1-ium-1-olate

• ChemBase编号: 96660
• 分子式: C14H9F3N2O5
• 平均质量: 342.2268696
• 单一同位素质量: 342.04635606
• SMILES: [n+]1(cc(ccc1OCC(=O)c1cccc(c1)[N+](=O)[O-])C(F)(F)F)[O-]
• Canonical SMILES: [O-][n+]1cc(ccc1OCC(=O)c1cccc(c1)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C14H9F3N2O5/c15-14(16,17)10-4-5-13(18(21)7-10)24-8-12(20)9-2-1-3-11(6-9)19(22)23/h1-7H,8H2
• InChIKey: NILKCAUAFJJSHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-nitrophenyl)-2-oxoethoxy]-5-(trifluoromethyl)pyridin-1-ium-1-olate
• IUPAC传统名: 2-[2-(3-nitrophenyl)-2-oxoethoxy]-5-(trifluoromethyl)pyridin-1-ium-1-olate
• 别名: 2-[2-(3-nitrophenyl)-2-oxoethoxy]-5-(trifluoromethyl)pyridinium-1-olate

登记号

• MDL号: MFCD00208050
• PubChem SID: 162083309
• PubChem CID: 2781877

理论计算性质

• Acid pKa: 16.014486
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9946781
• LogD (pH = 7.4): 1.9946781
• Log P: 1.9946781
• 摩尔折射率: 76.4757 cm^3
• 极化性: 27.23964 Å^3
• 极化表面积: 97.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true