[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 2-(2-hydroxyethylamino)-5-nitro-benzoate

Systemtic Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 2-(2-hydroxyethylamino)-5-nitro-benzoate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] 2-(2-hydroxyethylamino)-5-nitro-benzoate CAS Name: 2-(2-hydroxyethylamino)-5-nitrobenzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate Traditional Name: 2-(2-hydroxyethylamino)-5-nitro-benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl] ester Formula: C20H21N3O6 MolecularWeight: 399.39724

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)C(=O)COC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])NCCO

Isomeric SMILES

C1CN(CC2=CC=CC=C21)C(=O)COC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])NCCO

InChI

InChI=1S/C20H21N3O6/c24-10-8-21-18-6-5-16(23(27)28)11-17(18)20(26)29-13-19(25)22-9-7-14-3-1-2-4-15(14)12-22/h1-6,11,21,24H,7-10,12-13H2