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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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