[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 2-azanyl-5-nitro-benzoate

Systemtic Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 2-azanyl-5-nitro-benzoate Openeye Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-ethyl] 2-amino-5-nitro-benzoate CAS Name: 2-amino-5-nitrobenzoic acid [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate Traditional Name: 2-amino-5-nitro-benzoic acid [2-(homoveratrylamino)-2-keto-ethyl] ester Formula: C19H21N3O7 MolecularWeight: 403.38594

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCNC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CCNC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N)OC

InChI

InChI=1S/C19H21N3O7/c1-27-16-6-3-12(9-17(16)28-2)7-8-21-18(23)11-29-19(24)14-10-13(22(25)26)4-5-15(14)20/h3-6,9-10H,7-8,11,20H2,1-2H3,(H,21,23)