4-[(4-cyano-1,2,5-oxadiazol-3-yl)oxy]-1,2,5-oxadiazole-3-carbonitrile

• ChemBase编号: 76778
• 分子式: C6N6O3
• 平均质量: 204.1026
• 单一同位素质量: 204.00318789
• SMILES: n1c(Oc2nonc2C#N)c(no1)C#N
• Canonical SMILES: N#Cc1nonc1Oc1nonc1C#N
• InChI: InChI=1S/C6N6O3/c7-1-3-5(11-14-9-3)13-6-4(2-8)10-15-12-6
• InChIKey: RFFXWWLOSBVICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyano-1,2,5-oxadiazol-3-yl)oxy]-1,2,5-oxadiazole-3-carbonitrile
• IUPAC传统名: 4-[(4-cyano-1,2,5-oxadiazol-3-yl)oxy]-1,2,5-oxadiazole-3-carbonitrile
• 别名: 4-[(4-Cyano-1,2,5-oxadiazol-3-yl)oxy]-1,2,5-oxadiazol-3-yl cyanide; 4,4'-Oxybis(1,2,5-oxadiazole-3-carbonitrile)

登记号

• MDL号: MFCD00761074
• PubChem SID: 162041681
• PubChem CID: 1415510

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.32403165
• LogD (pH = 7.4): 0.32403165
• Log P: 0.32403165
• 摩尔折射率: 44.3662 cm^3
• 极化性: 15.0752945 Å^3
• 极化表面积: 134.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant