[2-[(2,6-diethylphenyl)amino]-2-oxidanylidene-ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

Systemtic Name: [2-[(2,6-diethylphenyl)amino]-2-oxidanylidene-ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate Openeye Name: [2-(2,6-diethylanilino)-2-oxo-ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate CAS Name: 6-nitro-2,3-dihydro-1,4-benzodioxin-7-carboxylic acid [2-(2,6-diethylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-diethylanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate Traditional Name: 6-nitro-2,3-dihydro-1,4-benzodioxin-7-carboxylic acid [2-(2,6-diethylanilino)-2-keto-ethyl] ester Formula: C21H22N2O7 MolecularWeight: 414.40858

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=CC=C1)CC)NC(=O)COC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCCO3

Isomeric SMILES

CCC1=C(C(=CC=C1)CC)NC(=O)COC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCCO3

InChI

InChI=1S/C21H22N2O7/c1-3-13-6-5-7-14(4-2)20(13)22-19(24)12-30-21(25)15-10-17-18(29-9-8-28-17)11-16(15)23(26)27/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H,22,24)