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

Systemtic Name: [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxidanylidene-propan-2-yl] 4,5-dimethoxy-2-nitro-benzoate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-2-oxo-ethyl] 4,5-dimethoxy-2-nitro-benzoate CAS Name: 4,5-dimethoxy-2-nitrobenzoic acid [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate Traditional Name: 4,5-dimethoxy-2-nitro-benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-1-methyl-ethyl] ester Formula: C21H22N2O7 MolecularWeight: 414.40858

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCC2=CC=CC=C2C1)OC(=O)C3=CC(=C(C=C3[N+](=O)[O-])OC)OC

Isomeric SMILES

CC(C(=O)N1CCC2=CC=CC=C2C1)OC(=O)C3=CC(=C(C=C3[N+](=O)[O-])OC)OC

InChI

InChI=1S/C21H22N2O7/c1-13(20(24)22-9-8-14-6-4-5-7-15(14)12-22)30-21(25)16-10-18(28-2)19(29-3)11-17(16)23(26)27/h4-7,10-11,13H,8-9,12H2,1-3H3