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

• ChemBase编号: 83307
• 分子式: C10H7NO3
• 平均质量: 189.16748
• 单一同位素质量: 189.04259309
• SMILES: [n+]1(cccc(c1)C)C1=C([O-])C(=O)C1=O
• Canonical SMILES: Cc1ccc[n+](c1)C1=C([O-])C(=O)C1=O
• InChI: InChI=1S/C10H7NO3/c1-6-3-2-4-11(5-6)7-8(12)10(14)9(7)13/h2-5H,1H3
• InChIKey: NFYAAAHTLAAZKH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00099059
• PubChem SID: 162070426
• PubChem CID: 2780051

理论计算性质

• Acid pKa: 2.125008
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1514747
• LogD (pH = 7.4): -3.1516004
• Log P: -2.9221344
• 摩尔折射率: 62.1819 cm^3
• 极化性: 18.432096 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