Cas no 910322-47-3 (5-Isoxazoleacetonitrile, 3-(1-methylethyl)-)
910322-47-3 structure
Product Name:5-Isoxazoleacetonitrile, 3-(1-methylethyl)-
CAS No:910322-47-3
MF:C8H10N2O
MW:150.177801609039
CID:1021675
PubChem ID:45117972
Update Time:2025-04-20
5-Isoxazoleacetonitrile, 3-(1-methylethyl)- Chemical and Physical Properties
Names and Identifiers
-
- 5-Isoxazoleacetonitrile, 3-(1-methylethyl)-
- 910322-47-3
- 2-(3-Isopropylisoxazol-5-yl)acetonitrile
- SCHEMBL5279607
-
- Inchi： 1S/C8H10N2O/c1-6(2)8-5-7(3-4-9)11-10-8/h5-6H,3H2,1-2H3
- InChI Key： NASOHPBKHPZOMD-UHFFFAOYSA-N
- SMILES： O1C(CC#N)=CC(C(C)C)=N1
Computed Properties
- Exact Mass: 150.079312947g/mol
- Monoisotopic Mass: 150.079312947g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 11
- Rotatable Bond Count: 2
- Complexity: 170
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.2
- Topological Polar Surface Area: 49.8?2
5-Isoxazoleacetonitrile, 3-(1-methylethyl)- Related Literature
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
-
Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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