JV1

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Summary

Name:(~{E})-3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one
Formula:C16 H11 N O5
Formal charge:0
Molecular weight:297.262 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(~{E})-3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C16H11NO5/c18-14(12-2-1-3-13(9-12)17(19)20)6-4-11-5-7-15-16(8-11)22-10-21-15/h1-9H,10H2/b6-4+
InChIKeyInChI1.03MALGARLLWBWYQV-GQCTYLIASA-N
SMILES_CANONICALCACTVS3.385[O-][N+](=O)c1cccc(c1)C(=O)\C=C\c2ccc3OCOc3c2
SMILESCACTVS3.385[O-][N+](=O)c1cccc(c1)C(=O)C=Cc2ccc3OCOc3c2
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(cc(c1)[N+](=O)[O-])C(=O)/C=C/c2ccc3c(c2)OCO3
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)[N+](=O)[O-])C(=O)C=Cc2ccc3c(c2)OCO3