[1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate

Systemtic Name: [1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate Openeye Name: [2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate CAS Name: 6-nitro-1,3-benzodioxole-5-carboxylic acid [1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate Traditional Name: 6-nitro-piperonylic acid [2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C17H20N2O7 MolecularWeight: 364.3499

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCCCCC1)OC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCO3

Isomeric SMILES

CC(C(=O)N1CCCCCC1)OC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCO3

InChI

InChI=1S/C17H20N2O7/c1-11(16(20)18-6-4-2-3-5-7-18)26-17(21)12-8-14-15(25-10-24-14)9-13(12)19(22)23/h8-9,11H,2-7,10H2,1H3