11120-54-0 (恶二唑,Oxadiazole)

快速询单

结构式：

恶二唑MOL文件

CAS号：

11120-54-0

中文名称：

恶二唑

英文名称：

Oxadiazole

分子式：

C₂H₂N₂O

分子量：

70.0500798225403

恶二唑(11120-54-0)名称与标识符

名称

英文别名：

Oxadiazole;1,2,3-oxadiazole;WCPAKWJPBJAGKN-UHFFFAOYSA-N;DTXSID00436582;racemic oxadiazole;11120-54-0;oxadiazol;

标识符

InChIKey：

WCPAKWJPBJAGKN-UHFFFAOYSA-N

Inchi：

1S/C2H2N2O/c1-2-5-4-3-1/h1-2H

SMILES：

O1C=CN=N1

恶二唑(11120-54-0)物化性质

实验特性

LogP : 0.06960
PSA : 38.92

计算特性

精确分子量 : 70.01676
氢键供体数量 : 0
氢键受体数量 : 3
可旋转化学键数量 : 0
同位素质量 : 70.016712692g/mol
重原子数量 : 5
复杂度 : 30.8
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : -0.2
拓扑分子极性表面积 : 38.9Å²

恶二唑(11120-54-0)相关文献

1. Molecule design and properties of bridged 2,2-bi(1,3,4-oxadiazole) energetic derivatives
Xinghui Jin,Menghui Xiao,Guowei Zhou,Jianhua Zhou,Bingcheng Hu RSC Adv. 2019 9 5417
2. An efficient chemical fixation of nitric oxide: convenient and practical synthesis of 1,2,3-oxadiazole 3-oxides
Takumichi Sugihara,Kimiko Kuwahara,Akihito Wakabayashi,Hiroko Takao,Hiroshi Imagawa,Mugio Nishizawa Chem. Commun. 2004 216
3. Unexpectedly efficient activation of push–pull nitriles by a PtII center toward dipolar cycloaddition of Z-nitrones
Andreii S. Kritchenkov,Nadezhda A. Bokach,Matti Haukka,Vadim Yu. Kukushkin Dalton Trans. 2011 40 4175
4. Diazo chemistry controlling the selectivity of olefin ketonisation by nitrous oxide
Ive Hermans,Bart Moens,Jozef Peeters,Pierre Jacobs,Bert Sels Phys. Chem. Chem. Phys. 2007 9 4269
5. Molecular design and selection of 1,2,5-oxadiazole derivatives as high-energy-density materials
Menghui Xiao,Xinghui Jin,Jianhua Zhou,Bingcheng Hu New J. Chem. 2019 43 11610
6. Molecular design and selection of 1,2,5-oxadiazole derivatives as high-energy-density materials
Menghui Xiao,Xinghui Jin,Jianhua Zhou,Bingcheng Hu New J. Chem. 2019 43 11610
7. An unexpected method to synthesise 1,2,4-oxadiazolone derivatives: a class of insensitive energetic materials
Bohan Wang,Hualin Xiong,Guangbin Cheng,Zaichao Zhang,Hongwei Yang New J. Chem. 2018 42 19671
8. Energetic isomers of bridged oxadiazole nitramines: the effect of asymmetric heterocyclics on stability and energetic properties
Sicheng Liao,Tianlin Liu,Zhiyu Zhou,Kangcai Wang,Siwei Song,Qinghua Zhang Dalton Trans. 2021 50 13286
9. Nitroimino as an energetic group in designing energetic materials for practical use, a tautomerism from nitroamino
Yaxi Wang,Lu Hu,Siping Pang,Jean'ne M. Shreeve J. Mater. Chem. A 2023 11 13876
10. Nitroimino as an energetic group in designing energetic materials for practical use, a tautomerism from nitroamino
Yaxi Wang,Lu Hu,Siping Pang,Jean'ne M. Shreeve J. Mater. Chem. A 2023 11 13876