[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxidanylidene-ethyl] 4-methoxy-3-nitro-benzoate

Systemtic Name: [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxidanylidene-ethyl] 4-methoxy-3-nitro-benzoate Openeye Name: [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxo-ethyl] 4-methoxy-3-nitro-benzoate CAS Name: 4-methoxy-3-nitrobenzoic acid [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] ester IUPAC Name: [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate Traditional Name: 4-methoxy-3-nitro-benzoic acid [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-keto-ethyl] ester Formula: C21H19N3O8 MolecularWeight: 441.39086

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)OCC(=O)N(CCC#N)C2=CC3=C(C=C2)OCCO3)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)OCC(=O)N(CCC#N)C2=CC3=C(C=C2)OCCO3)[N+](=O)[O-]

InChI

InChI=1S/C21H19N3O8/c1-29-17-5-3-14(11-16(17)24(27)28)21(26)32-13-20(25)23(8-2-7-22)15-4-6-18-19(12-15)31-10-9-30-18/h3-6,11-12H,2,8-10,13H2,1H3