4-[1-(1-oxidopyridin-1-ium-4-yl)-1-oxo-1$l^{5},2-diazen-2-yl]pyridin-1-ium-1-olate

• ChemBase编号: 108762
• 分子式: C10H8N4O3
• 平均质量: 232.19552
• 单一同位素质量: 232.05964014
• SMILES: [O-][n+]1ccc(cc1)/N=[N+](\[O-])/c1cc[n+]([O-])cc1
• Canonical SMILES: [O-][n+]1ccc(cc1)/N=[N+](/c1cc[n+](cc1)[O-])\[O-]
• InChI: InChI=1S/C10H8N4O3/c15-12-5-1-9(2-6-12)11-14(17)10-3-7-13(16)8-4-10/h1-8H
• InChIKey: KJBJTNIKLCZBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-oxidopyridin-1-ium-4-yl)-1-oxo-1$l^{5},2-diazen-2-yl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[1-(1-oxidopyridin-1-ium-4-yl)-1-oxo-1$l^{5},2-diazen-2-yl]pyridin-1-ium-1-olate
• 别名: 4-AZOXYPYRIDINE-N-OXIDE

登记号

• PubChem SID: 162106191
• PubChem CID: 100752

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.045519
• LogD (pH = 7.4): -2.045516
• Log P: -2.045516
• 摩尔折射率: 64.1893 cm^3
• 极化性: 21.290583 Å^3
• 极化表面积: 92.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05208634

MP Biomedicals Rare Chemical collection