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

Systemtic Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 4-bromanyl-3-nitro-benzoate Openeye Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-ethyl] 4-bromo-3-nitro-benzoate CAS Name: 4-bromo-3-nitrobenzoic acid [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-bromo-3-nitrobenzoate Traditional Name: 4-bromo-3-nitro-benzoic acid [2-(homoveratrylamino)-2-keto-ethyl] ester Formula: C19H19BrN2O7 MolecularWeight: 467.26736

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H19BrN2O7/c1-27-16-6-3-12(9-17(16)28-2)7-8-21-18(23)11-29-19(24)13-4-5-14(20)15(10-13)22(25)26/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,23)