1-[2-(3-cyanophenyl)-2-oxoethyl]pyridin-1-ium bromide

• ChemBase编号: 78887
• 分子式: C14H11BrN2O
• 平均质量: 303.15394
• 单一同位素质量: 302.00547498
• SMILES: [n+]1(ccccc1)CC(=O)c1cccc(c1)C#N.[Br-]
• Canonical SMILES: N#Cc1cccc(c1)C(=O)C[n+]1ccccc1.[Br-]
• InChI: InChI=1S/C14H11N2O.BrH/c15-10-12-5-4-6-13(9-12)14(17)11-16-7-2-1-3-8-16;/h1-9H,11H2;1H/q+1;/p-1
• InChIKey: YGAIFMRNEFEAGR-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-cyanophenyl)-2-oxoethyl]pyridin-1-ium bromide
• IUPAC传统名: 1-[2-(3-cyanophenyl)-2-oxoethyl]pyridin-1-ium bromide
• 别名: 1-[2-(3-cyanophenyl)-2-oxoethyl]pyridinium bromide

登记号

• MDL号: MFCD00276805
• PubChem SID: 162043650
• PubChem CID: 2774398

理论计算性质

• Acid pKa: 14.835923
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.0994763
• LogD (pH = 7.4): -2.0994763
• Log P: -2.0994763
• 摩尔折射率: 65.6798 cm^3
• 极化性: 24.820692 Å^3
• 极化表面积: 44.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true