3-acetyl-2-methylquinoxaline-1,4-diium-1,4-bis(olate)

• ChemBase编号: 82883
• 分子式: C11H10N2O3
• 平均质量: 218.2087
• 单一同位素质量: 218.06914219
• SMILES: [n+]1(c(c([n+](c2c1cccc2)[O-])C)C(=O)C)[O-]
• Canonical SMILES: CC(=O)c1[n+]([O-])c2ccccc2[n+](c1C)[O-]
• InChI: InChI=1S/C11H10N2O3/c1-7-11(8(2)14)13(16)10-6-4-3-5-9(10)12(7)15/h3-6H,1-2H3
• InChIKey: CUJMCPPBTUATEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-2-methylquinoxaline-1,4-diium-1,4-bis(olate)
• IUPAC传统名: 3-acetyl-2-methylquinoxaline-1,4-diium-1,4-bis(olate)
• 别名: 2-acetyl-3-methylquinoxalinediium-1,4-diolate; 2-Acetyl-3-Methylquinoxaline 1,4-dioxide

登记号

• CAS号: 13297-17-1
• MDL号: MFCD00113235
• PubChem SID: 162070002
• PubChem CID: 404291

理论计算性质

• Acid pKa: 12.29585
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7206329
• LogD (pH = 7.4): -0.7206221
• Log P: -0.7206164
• 摩尔折射率: 59.6953 cm^3
• 极化性: 22.51074 Å^3
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%