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CHEMISTRY

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Chemistry

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Also known as: 16013-14-2, 1,2,4-oxadiazole, 3-(4-nitrophenyl)-, 3-(4-nitro-phenyl)-[1,2,4]oxadiazole, Schembl71199, Kwohxjcklmgbfd-uhfffaoysa-n, Mfcd00274808

Molecular Formula

C₈H₅N₃O₃

Molecular Weight

191.14 g/mol

InChI Key

KWOHXJCKLMGBFD-UHFFFAOYSA-N

CAS 16013-14-2

1 2D Structure

CAS 16013-14-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(4-nitrophenyl)-1,2,4-oxadiazole

2.1.2 InChI

InChI=1S/C8H5N3O3/c12-11(13)7-3-1-6(2-4-7)8-9-5-14-10-8/h1-5H

2.1.3 InChI Key

KWOHXJCKLMGBFD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C2=NOC=N2)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 16013-14-2

2. 1,2,4-oxadiazole, 3-(4-nitrophenyl)-

3. 3-(4-nitro-phenyl)-[1,2,4]oxadiazole

4. Schembl71199

5. Kwohxjcklmgbfd-uhfffaoysa-n

6. Mfcd00274808

7. Stl301957

8. Akos008113757

9. 3-(4-nitrophenyl)[1,2,4]oxadiazole

10. As-62733

11. 3-(4-nitro-phenyl)-[1,2,4] Oxadiazole

12. Db-203755

13. 3-(4-nitro-phenyl)-[1, 2, 4]oxadiazole

14. Cs-0204937

15. En300-33418

16. W13103

17. A927402

18. Z351495110

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₈H₅N₃O₃
Molecular Weight	191.14 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	84.7
Heavy Atom Count	14
Formal Charge	0
Complexity	210
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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