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Also known as: 573762-57-9, 5-nitro-3-(trifluoromethyl)pyridine-2-carbonitrile, 5-nitro-3-trifluoromethylpyridine-2-carbonitrile, 5-nitro-3-trifluoromethyl-pyridine-2-carbonitrile, 2-cyano-5-nitro-3-trifluoromethylpyridine, 2-cyano-5-nitro-3-(trifluoromethyl)pyridine
Molecular Formula
C7H2F3N3O2
Molecular Weight
217.10  g/mol
InChI Key
IDGUNYFTVCEPGA-UHFFFAOYSA-N

CAS 573762-57-9
1 2D Structure

CAS 573762-57-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5-nitro-3-(trifluoromethyl)pyridine-2-carbonitrile
2.1.2 InChI
InChI=1S/C7H2F3N3O2/c8-7(9,10)5-1-4(13(14)15)3-12-6(5)2-11/h1,3H
2.1.3 InChI Key
IDGUNYFTVCEPGA-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=C(C=NC(=C1C(F)(F)F)C#N)[N+](=O)[O-]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 573762-57-9

2. 5-nitro-3-(trifluoromethyl)pyridine-2-carbonitrile

3. 5-nitro-3-trifluoromethylpyridine-2-carbonitrile

4. 5-nitro-3-trifluoromethyl-pyridine-2-carbonitrile

5. 2-cyano-5-nitro-3-trifluoromethylpyridine

6. 2-cyano-5-nitro-3-(trifluoromethyl)pyridine

7. Schembl909161

8. Schembl18393067

9. Dtxsid401228996

10. Amy24244

11. Mfcd11848363

12. Zinc95929985

13. Sy129081

14. 2-cyano-3-(trifluoromethyl)-5-nitropyridine

15. Cs-0435878

16. Ft-0687554

17. A24666

18. F31301

19. 5-nitro-3-trifluoromethyl Pyridine-2-carbonitrile

20. 5-nitro-3-(trifluoromethyl)-2-pyridinecarbonitrile

2.3 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 217.10 g/mol
Molecular Formula C7H2F3N3O2
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count0
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area82.5
Heavy Atom Count15
Formal Charge0
Complexity303
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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