Cas no 37117-51-4 (5-Isoxazoleacetonitrile,-alpha--formyl-3-methyl-(9CI))
37117-51-4 structure
Product Name:5-Isoxazoleacetonitrile,-alpha--formyl-3-methyl-(9CI)
CAS No:37117-51-4
MF:C7H6N2O2
MW:150.134741306305
CID:921982
Update Time:2022-09-23
5-Isoxazoleacetonitrile,-alpha--formyl-3-methyl-(9CI) Chemical and Physical Properties
Names and Identifiers
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- 5-Isoxazoleacetonitrile,-alpha--formyl-3-methyl-(9CI)
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- Inchi： 1S/C7H6N2O2/c1-5-2-7(11-9-5)6(3-8)4-10/h2,4,6H,1H3
- InChI Key： CJMNCIGPCAYRPE-UHFFFAOYSA-N
- SMILES： C(#N)C(C1ON=C(C)C=1)C=O
Computed Properties
- Exact Mass: 150.043
- Monoisotopic Mass: 150.043
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 11
- Rotatable Bond Count: 2
- Complexity: 196
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 66.9A^2
5-Isoxazoleacetonitrile,-alpha--formyl-3-methyl-(9CI) Related Literature
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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Chen-Yu Chien,Sheng-Sheng Yu Chem. Commun., 2020,56, 11949-11952
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Gerald J. Meyer,Leif Hammarstr?m Chem. Sci., 2020,11, 3460-3473
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