[2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

Systemtic Name: [2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate Openeye Name: [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-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-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-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-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-keto-ethyl] ester Formula: C22H21N3O7 MolecularWeight: 439.41804

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCCO3)C

Isomeric SMILES

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCCO3)C

InChI

InChI=1S/C22H21N3O7/c1-14-8-15(2)10-16(9-14)24(5-3-4-23)21(26)13-32-22(27)17-11-19-20(31-7-6-30-19)12-18(17)25(28)29/h8-12H,3,5-7,13H2,1-2H3