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    BUILDING BLOCK

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    Chemistry

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    Also known as: 1025716-99-7, Schembl533661, Akos015890561, C14024, Methyl 3-guanidino-4-methylbenzoate mononitrate, 3-(aminoiminomethylamino)-4-methylbenzoic acid methyl ester nitrate
    Molecular Formula
    C10H14N4O5
    Molecular Weight
    270.24  g/mol
    InChI Key
    SFHRCNFZNRMPOT-UHFFFAOYSA-N
    CAS 1025716-99-7
    1 2D Structure

    CAS 1025716-99-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 3-(diaminomethylideneamino)-4-methylbenzoate;nitric acid
    2.1.2 InChI
    InChI=1S/C10H13N3O2.HNO3/c1-6-3-4-7(9(14)15-2)5-8(6)13-10(11)12;2-1(3)4/h3-5H,1-2H3,(H4,11,12,13);(H,2,3,4)
    2.1.3 InChI Key
    SFHRCNFZNRMPOT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=C(C=C1)C(=O)OC)N=C(N)N.[N+](=O)(O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1025716-99-7

    2. Schembl533661

    3. Akos015890561

    4. C14024

    5. Methyl 3-guanidino-4-methylbenzoate Mononitrate

    6. 3-(aminoiminomethylamino)-4-methylbenzoic Acid Methyl Ester Nitrate

    2.3 Create Date
    2010-09-07
    3 Chemical and Physical Properties
    Molecular Weight 270.24 g/mol
    Molecular Formula C10H14N4O5
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count3
    Exact Mass270.09641956 g/mol
    Monoisotopic Mass270.09641956 g/mol
    Topological Polar Surface Area157 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity286
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

    BUILDING BLOCK

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