1FS

2,2'-[(4-chlorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)

Created:2013-01-17
Last modified:  2015-04-01

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Chemical Details

Formal Charge0
Atom Count40
Chiral Atom Count0
Bond Count42
Aromatic Bond Count18
2D diagram of 1FS

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Chemical Component Summary

Name2,2'-[(4-chlorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)
Systematic Name (OpenEye OEToolkits)2-[4-chloranyl-2-(2-cyano-4-nitro-phenoxy)phenoxy]-5-nitro-benzenecarbonitrile
FormulaC20 H9 Cl N4 O6
Molecular Weight436.762
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc3cc(Oc1ccc([N+]([O-])=O)cc1C#N)c(Oc2ccc([N+]([O-])=O)cc2C#N)cc3
SMILESCACTVS3.370[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N
SMILESOpenEye OEToolkits1.7.6c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])Cl
Canonical SMILESCACTVS3.370 [O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])Cl
InChIInChI1.03 InChI=1S/C20H9ClN4O6/c21-14-1-4-19(30-17-5-2-15(24(26)27)7-12(17)10-22)20(9-14)31-18-6-3-16(25(28)29)8-13(18)11-23/h1-9H
InChIKeyInChI1.03 FXXUXJLPGCBXLY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 74762646