[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxidanylidene-ethyl] 2-(dimethylamino)-5-nitro-benzoate

Systemtic Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxidanylidene-ethyl] 2-(dimethylamino)-5-nitro-benzoate Openeye Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-ethyl] 2-(dimethylamino)-5-nitro-benzoate CAS Name: 2-(dimethylamino)-5-nitrobenzoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate Traditional Name: 2-(dimethylamino)-5-nitro-benzoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-keto-ethyl] ester Formula: C20H20N2O7 MolecularWeight: 400.382

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OCC(=O)C2=CC3=C(C=C2)OCCCO3

Isomeric SMILES

CN(C)C1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OCC(=O)C2=CC3=C(C=C2)OCCCO3

InChI

InChI=1S/C20H20N2O7/c1-21(2)16-6-5-14(22(25)26)11-15(16)20(24)29-12-17(23)13-4-7-18-19(10-13)28-9-3-8-27-18/h4-7,10-11H,3,8-9,12H2,1-2H3