CAS 27896-84-0

1 2D Structure

CAS 27896-84-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

nitric acid;6-nitro-1H-benzimidazole

2.1.2 InChI

InChI=1S/C7H5N3O2.HNO3/c11-10(12)5-1-2-6-7(3-5)9-4-8-6;2-1(3)4/h1-4H,(H,8,9);(H,2,3,4)

2.1.3 InChI Key

ZUZQXHSOEZUAIS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C=C1[N+](=O)[O-])NC=N2.[N+](=O)(O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 27896-84-0

2. 6-nitrobenzimidazole Nitrate

3. 1h-benzimidazole, 5-nitro-, Mononitrate

4. 5-nitro-1h-benzo[d]imidazole Nitrate

5. 5-nitrobenzimidazole Mononitrate

6. Nitric Acid;6-nitro-1h-benzimidazole

7. 1h-benzimidazole, 6-nitro-, Nitrate (1:1)

8. 5-nitrobenzimidazole, Nitrate

9. 5-nitrobenzimidazolium Nitrate

10. Einecs 248-716-4

11. Benzimidazole, 5-nitro-, Mononitrate

12. Nitric Acid; 6-nitro-1h-benzimidazole

13. 5-nitrobenzimidazolenitrate

14. Schembl4907401

15. Dtxsid50885405

16. Mfcd00013157

17. Nitric Acid,6-nitro-1h-benzimidazole

18. Akos015889607

19. Akos016010395

20. Ls-13264

21. Db-047293

22. Ft-0620703

23. N0151

24. D91649

25. A819233

26. W-107087

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₆N₄O₅
Molecular Weight	226.15 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	226.03381930 g/mol
Monoisotopic Mass	226.03381930 g/mol
Topological Polar Surface Area	141 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	216
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	2

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