[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxidanylidene-ethyl] 3-(ethoxycarbonylamino)benzoate

Systemtic Name: [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxidanylidene-ethyl] 3-(ethoxycarbonylamino)benzoate Openeye Name: [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxo-ethyl] 3-(ethoxycarbonylamino)benzoate CAS Name: 3-(ethoxycarbonylamino)benzoic acid [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate Traditional Name: 3-(carbethoxyamino)benzoic acid [2-keto-2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]ethyl] ester Formula: C21H21N3O9 MolecularWeight: 459.40614

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)NC1=CC=CC(=C1)C(=O)OCC(=O)NC2=CC3=C(C=C2[N+](=O)[O-])OCCCO3

Isomeric SMILES

CCOC(=O)NC1=CC=CC(=C1)C(=O)OCC(=O)NC2=CC3=C(C=C2[N+](=O)[O-])OCCCO3

InChI

InChI=1S/C21H21N3O9/c1-2-30-21(27)22-14-6-3-5-13(9-14)20(26)33-12-19(25)23-15-10-17-18(11-16(15)24(28)29)32-8-4-7-31-17/h3,5-6,9-11H,2,4,7-8,12H2,1H3,(H,22,27)(H,23,25)