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    CAS 1025716-99-7

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    CAS 1025716-99-7
    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
    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
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