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Home > Nitro Compounds > 113738-93-5
113738-93-5 | 1,3-Benzenediol, 4-[2-(3-nitrophenyl)diazenyl]-2,6-dinitroso-
CAS No: 113738-93-5 Catalog No: AG0009IM MDL No:
Product Description
Catalog Number:
AG0009IM
Chemical Name:
1,3-Benzenediol, 4-[2-(3-nitrophenyl)diazenyl]-2,6-dinitroso-
CAS Number:
113738-93-5
Molecular Formula:
C12H7N5O6
Molecular Weight:
317.2139
IUPAC Name:
2-hydroxyimino-6-[(3-nitrophenyl)hydrazinylidene]-4-nitrosocyclohex-4-ene-1,3-dione
InChI:
InChI=1S/C12H7N5O6/c18-11-8(5-9(15-20)12(19)10(11)16-21)14-13-6-2-1-3-7(4-6)17(22)23/h1-5,13,21H
InChI Key:
NVLHCYSISZVKDK-UHFFFAOYSA-N
SMILES:
O=Nc1cc(N=Nc2cccc(c2)[N+](=O)[O-])c(c(c1O)N=O)O
Properties
Complexity:
647
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.04g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
317.217g/mol
Monoisotopic Mass:
317.04g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
166A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
1.7
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