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    Chemistry

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    Also known as: 27896-84-0, 6-nitrobenzimidazole nitrate, 1h-benzimidazole, 5-nitro-, mononitrate, 5-nitro-1h-benzo[d]imidazole nitrate, 5-nitrobenzimidazole mononitrate, Nitric acid;6-nitro-1h-benzimidazole
    Molecular Formula
    C7H6N4O5
    Molecular Weight
    226.15  g/mol
    InChI Key
    ZUZQXHSOEZUAIS-UHFFFAOYSA-N
    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 Weight 226.15 g/mol
    Molecular Formula C7H6N4O5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count0
    Exact Mass226.03381930 g/mol
    Monoisotopic Mass226.03381930 g/mol
    Topological Polar Surface Area141 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity216
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

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