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Home > Imidazoles > 21721-92-6
21721-92-6 | 1H-Imidazole,2-methyl-4-nitro-1-(4-nitrophenyl)-
CAS No: 21721-92-6 Catalog No: AG007PCE MDL No:
Product Description
Catalog Number:
AG007PCE
Chemical Name:
1H-Imidazole,2-methyl-4-nitro-1-(4-nitrophenyl)-
CAS Number:
21721-92-6
Molecular Formula:
C10H8N4O4
Molecular Weight:
248.1949
IUPAC Name:
2-methyl-4-nitro-1-(4-nitrophenyl)imidazole
InChI:
InChI=1S/C10H8N4O4/c1-7-11-10(14(17)18)6-12(7)8-2-4-9(5-3-8)13(15)16/h2-6H,1H3
InChI Key:
NMTBSNPBIGRZBL-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)n1cc(nc1C)[N+](=O)[O-]
EC Number:
244-542-8
UNII:
VFD629099M
Properties
Complexity:
332
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.055g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.198g/mol
Monoisotopic Mass:
248.055g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps). | PLoS computational biology 20111201 |
| Synthesis and anti-tuberculosis activity of N-aryl-C-nitroazoles. | European journal of medicinal chemistry 20041001 |
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