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

Systemtic Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 4-(dimethylamino)-3-nitro-benzoate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] 4-(dimethylamino)-3-nitro-benzoate CAS Name: 4-(dimethylamino)-3-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] 4-(dimethylamino)-3-nitrobenzoate Traditional Name: 4-(dimethylamino)-3-nitro-benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl] ester Formula: C20H21N3O5 MolecularWeight: 383.39784

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=C(C=C(C=C1)C(=O)OCC(=O)N2CCC3=CC=CC=C3C2)[N+](=O)[O-]

Isomeric SMILES

CN(C)C1=C(C=C(C=C1)C(=O)OCC(=O)N2CCC3=CC=CC=C3C2)[N+](=O)[O-]

InChI

InChI=1S/C20H21N3O5/c1-21(2)17-8-7-15(11-18(17)23(26)27)20(25)28-13-19(24)22-10-9-14-5-3-4-6-16(14)12-22/h3-8,11H,9-10,12-13H2,1-2H3