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Home > Nitro Compounds > 88059-63-6
88059-63-6 | 1,2,5-Oxadiazole, 3-methyl-4-(4-nitrophenyl)-, 2-oxide
CAS No: 88059-63-6 Catalog No: AG004FG7 MDL No:
Product Description
Catalog Number:
AG004FG7
Chemical Name:
1,2,5-Oxadiazole, 3-methyl-4-(4-nitrophenyl)-, 2-oxide
CAS Number:
88059-63-6
Molecular Formula:
C9H7N3O4
Molecular Weight:
221.1696
IUPAC Name:
3-methyl-4-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium
InChI:
InChI=1S/C9H7N3O4/c1-6-9(10-16-12(6)15)7-2-4-8(5-3-7)11(13)14/h2-5H,1H3
InChI Key:
ZMZLUZFKMMXQMY-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)c1no[n+](c1C)[O-]
Properties
Complexity:
262
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.044g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
221.172g/mol
Monoisotopic Mass:
221.044g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
97.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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