J6S

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Summary

Name:(3E,5E)-6-(4-nitrophenyl)-2-oxohexa-3,5-dienoic acid
Synonyms:4-nitro-cinnamylidenepyruvate, bound form
Formula:C12 H9 N O5
Formal charge:0
Molecular weight:247.204 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3E,5E)-6-(4-nitrophenyl)-2-oxohexa-3,5-dienoic acid
OpenEye OEToolkits2.0.6(3~{E},5~{E})-6-(4-nitrophenyl)-2-oxidanylidene-hexa-3,5-dienoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(C([C@H]=C\C=C\c1ccc([N+](=O)[O-])cc1)=O)(O)=O
InChIInChI1.03InChI=1S/C12H9NO5/c14-11(12(15)16)4-2-1-3-9-5-7-10(8-6-9)13(17)18/h1-8H,(H,15,16)/b3-1+,4-2+
InChIKeyInChI1.03YFKMPGYOVOFESP-ZPUQHVIOSA-N
SMILES_CANONICALCACTVS3.385OC(=O)C(=O)/C=C/C=C/c1ccc(cc1)[N+]([O-])=O
SMILESCACTVS3.385OC(=O)C(=O)C=CC=Cc1ccc(cc1)[N+]([O-])=O
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ccc1/C=C/C=C/C(=O)C(=O)O)[N+](=O)[O-]
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1C=CC=CC(=O)C(=O)O)[N+](=O)[O-]