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

Systemtic Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] 4-bromanyl-3-nitro-benzoate Openeye Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethyl] 4-bromo-3-nitro-benzoate CAS Name: 4-bromo-3-nitrobenzoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-bromo-3-nitrobenzoate Traditional Name: 4-bromo-3-nitro-benzoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-keto-ethyl] ester Formula: C18H15BrN2O7 MolecularWeight: 451.2249

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)NC(=O)COC(=O)C3=CC(=C(C=C3)Br)[N+](=O)[O-])OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)NC(=O)COC(=O)C3=CC(=C(C=C3)Br)[N+](=O)[O-])OC1

InChI

InChI=1S/C18H15BrN2O7/c19-13-4-2-11(8-14(13)21(24)25)18(23)28-10-17(22)20-12-3-5-15-16(9-12)27-7-1-6-26-15/h2-5,8-9H,1,6-7,10H2,(H,20,22)