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Home > Imidazoles > 1256633-33-6
1256633-33-6 | Benzoic acid, 4,5-di-1H-imidazol-1-yl-2-nitro-, methyl ester
CAS No: 1256633-33-6 Catalog No: AG000OB6 MDL No:MFCD18071029
Product Description
Catalog Number:
AG000OB6
Chemical Name:
Benzoic acid, 4,5-di-1H-imidazol-1-yl-2-nitro-, methyl ester
CAS Number:
1256633-33-6
Molecular Formula:
C14H11N5O4
Molecular Weight:
313.2682
MDL Number:
MFCD18071029
IUPAC Name:
methyl 4,5-di(imidazol-1-yl)-2-nitrobenzoate
InChI:
InChI=1S/C14H11N5O4/c1-23-14(20)10-6-12(17-4-2-15-8-17)13(7-11(10)19(21)22)18-5-3-16-9-18/h2-9H,1H3
InChI Key:
WDEMOZOGTCVBEX-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(n2cncc2)c(cc1[N+](=O)[O-])n1cncc1
Properties
Complexity:
457
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.081g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
313.273g/mol
Monoisotopic Mass:
313.081g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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