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    641569-96-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 641569-96-2, 3-[(aminoiminomethyl)amino]-4-methylbenzoic acid ethyl ester mononitrate, Ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;nitric acid, C11h16n4o5, Ethyl 3-[(diaminomethylidene)amino]-4-methylbenzoate nitrate, Schembl1927445
    Molecular Formula
    C11H16N4O5
    Molecular Weight
    284.27  g/mol
    InChI Key
    YQMZYKJPGMVZJL-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;nitric acid
    2.1.2 InChI
    InChI=1S/C11H15N3O2.HNO3/c1-3-16-10(15)8-5-4-7(2)9(6-8)14-11(12)13;2-1(3)4/h4-6H,3H2,1-2H3,(H4,12,13,14);(H,2,3,4)
    2.1.3 InChI Key
    YQMZYKJPGMVZJL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1=CC(=C(C=C1)C)N=C(N)N.[N+](=O)(O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 641569-96-2

    2. 3-[(aminoiminomethyl)amino]-4-methylbenzoic Acid Ethyl Ester Mononitrate

    3. Ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;nitric Acid

    4. C11h16n4o5

    5. Ethyl 3-[(diaminomethylidene)amino]-4-methylbenzoate Nitrate

    6. Schembl1927445

    7. Dtxsid70657702

    8. Yqmzykjpgmvzjl-uhfffaoysa-n

    9. Bcp14858

    10. Mfcd11100711

    11. Akos015888622

    12. Ac-8509

    13. Ds-3876

    14. Ethyl3-guanidino-4-methylbenzoatenitrate

    15. Am20090653

    16. Cs-0023000

    17. E1079

    18. Ethyl 3-carbamimidoylamino-p-toluate Nitrate

    19. Ft-0657303

    20. 3-guanidino-4-methylbenzoic Acid Ethyl Ester Nitrate

    21. Ethyl 3-carbamimidoylamino-4-methylbenzoate Nitrate

    22. 3-carbamimidoylamino-p-toluic Acid Ethyl Ester Nitrate

    23. 3-carbamimidoylamino-4-methylbenzoic Acid Ethyl Ester Nitrate

    24. 3-[(aminoiminomethyl)amino]-4-methyl-benzoicacidethylestermononitrate

    25. 3-(aminoiminomethylamino)-4-methylbenzoic Acid Ethyl Ester Mononitrate

    26. Nitric Acid--ethyl 3-[(diaminomethylidene)amino]-4-methylbenzoate (1/1)

    27. Benzoic Acid, 3-[(aminoiminomethyl)amino]-4-methyl-, Ethyl Ester, Nitrate (1:1)

    28. Benzoic Acid, 3-[(aminoiminomethyl)amino]-4-methyl-, Ethyl Ester, Nitrate (1:1); Benzoic Acid, 3-[(aminoiminomethyl)amino]-4-methyl-, Ethyl Ester, Mononitrate (9ci); 3-[(aminoiminomethyl)amino]-4-methylbenzoic Acid Ethyl Ester Mononitrate

    2.3 Create Date
    2009-09-01
    3 Chemical and Physical Properties
    Molecular Weight 284.27 g/mol
    Molecular Formula C11H16N4O5
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area157
    Heavy Atom Count20
    Formal Charge0
    Complexity299
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2