3,5-dimethyl-1-(2-oxido-3,4-dioxocyclobut-1-en-1-yl)-1$l^{5}-pyridin-1-ylium

• ChemBase编号: 83308
• 分子式: C11H9NO3
• 平均质量: 203.19406
• 单一同位素质量: 203.05824315
• SMILES: [n+]1(cc(cc(c1)C)C)C1=C([O-])C(=O)C1=O
• Canonical SMILES: Cc1cc(C)c[n+](c1)C1=C([O-])C(=O)C1=O
• InChI: InChI=1S/C11H9NO3/c1-6-3-7(2)5-12(4-6)8-9(13)11(15)10(8)14/h3-5H,1-2H3
• InChIKey: OACNZAJFAFMLQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(2-oxido-3,4-dioxocyclobut-1-en-1-yl)-1$l^{5}-pyridin-1-ylium
• IUPAC传统名: 3,5-dimethyl-1-(2-oxido-3,4-dioxocyclobut-1-en-1-yl)-1$l^{5}-pyridin-1-ylium
• 别名: 2-(3,5-dimethylpyridinium-1-yl)-3,4-dioxocyclobut-1-en-1-olate

登记号

• MDL号: MFCD00099060
• PubChem SID: 162070427
• PubChem CID: 2780053

理论计算性质

• Acid pKa: 2.2929485
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.637993
• LogD (pH = 7.4): -2.6381783
• Log P: -2.408713
• 摩尔折射率: 67.2231 cm^3
• 极化性: 20.189938 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true