3-cyano-4,6-dimethyl-5-nitropyridin-2-yl methyl methoxy(sulfanylidene)phosphonite

• ChemBase编号: 84271
• 分子式: C10H12N3O5PS
• 平均质量: 317.258141
• 单一同位素质量: 317.02352813
• SMILES: [N+](=O)(c1c(nc(c(c1C)C#N)OP(=S)(OC)OC)C)[O-]
• Canonical SMILES: N#Cc1c(nc(c(c1C)[N+](=O)[O-])C)OP(=S)(OC)OC
• InChI: InChI=1S/C10H12N3O5PS/c1-6-8(5-11)10(18-19(20,16-3)17-4)12-7(2)9(6)13(14)15/h1-4H3
• InChIKey: NMERICABGAXBTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-4,6-dimethyl-5-nitropyridin-2-yl methyl methoxy(sulfanylidene)phosphonite
• IUPAC传统名: 3-cyano-4,6-dimethyl-5-nitropyridin-2-yl methyl methoxy(sulfanylidene)phosphonite
• 别名: 2-[(dimethoxyphosphorothioyl)oxy]-4,6-dimethyl-5-nitronicotinonitrile

登记号

• MDL号: MFCD00124990
• PubChem SID: 162071387
• PubChem CID: 580819

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4792633
• LogD (pH = 7.4): 2.4792633
• Log P: 2.4792633
• 摩尔折射率: 76.7029 cm^3
• 极化性: 29.255404 Å^3
• 极化表面积: 110.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true