[4-[2-cyano-3-oxidanylidene-3-(prop-2-enylamino)prop-1-enyl]-2-methoxy-phenyl] 3,5-dinitrobenzoate

Systemtic Name: [4-[2-cyano-3-oxidanylidene-3-(prop-2-enylamino)prop-1-enyl]-2-methoxy-phenyl] 3,5-dinitrobenzoate Openeye Name: [4-[3-(allylamino)-2-cyano-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] ester IUPAC Name: [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [4-[3-(allylamino)-2-cyano-3-keto-prop-1-enyl]-2-methoxy-phenyl] ester Formula: C21H16N4O8 MolecularWeight: 452.37374

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C=C(C#N)C(=O)NCC=C)OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=CC(=C1)C=C(C#N)C(=O)NCC=C)OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C21H16N4O8/c1-3-6-23-20(26)15(12-22)7-13-4-5-18(19(8-13)32-2)33-21(27)14-9-16(24(28)29)11-17(10-14)25(30)31/h3-5,7-11H,1,6H2,2H3,(H,23,26)