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113579-18-3 | 1,2-Benzenedicarboxylic acid, 3-[2-(1H-imidazol-2-yl)diazenyl]-, 2-methyl ester
CAS No: 113579-18-3 Catalog No: AG000926 MDL No:
Product Description
Catalog Number:
AG000926
Chemical Name:
1,2-Benzenedicarboxylic acid, 3-[2-(1H-imidazol-2-yl)diazenyl]-, 2-methyl ester
CAS Number:
113579-18-3
Molecular Formula:
C12H9N4O4-
Molecular Weight:
273.2243
IUPAC Name:
3-(1H-imidazol-2-yldiazenyl)-2-methoxycarbonylbenzoate
InChI:
InChI=1S/C12H10N4O4/c1-20-11(19)9-7(10(17)18)3-2-4-8(9)15-16-12-13-5-6-14-12/h2-6H,1H3,(H,13,14)(H,17,18)/p-1
InChI Key:
FXXDKYOYJIKGIP-UHFFFAOYSA-M
SMILES:
COC(=O)c1c(cccc1C(=O)[O-])N=Nc1ncc[nH]1
Properties
Complexity:
395
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
273.062g/mol
Formal Charge:
-1
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
273.228g/mol
Monoisotopic Mass:
273.062g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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