[2-[bis(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

Systemtic Name: [2-[bis(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate Openeye Name: [2-[bis(2-cyanoethyl)amino]-2-oxo-ethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate CAS Name: 6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxylic acid [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate Traditional Name: 6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxylic acid [2-[bis(2-cyanoethyl)amino]-2-keto-ethyl] ester Formula: C18H18ClN3O5 MolecularWeight: 391.80562

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C(=CC(=C2)C(=O)OCC(=O)N(CCC#N)CCC#N)Cl)OC1

Isomeric SMILES

C1COC2=C(C(=CC(=C2)C(=O)OCC(=O)N(CCC#N)CCC#N)Cl)OC1

InChI

InChI=1S/C18H18ClN3O5/c19-14-10-13(11-15-17(14)26-9-3-8-25-15)18(24)27-12-16(23)22(6-1-4-20)7-2-5-21/h10-11H,1-3,6-9,12H2