[1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 2-(2-hydroxyethylamino)-5-nitro-benzoate

Systemtic Name: [1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 2-(2-hydroxyethylamino)-5-nitro-benzoate Openeye Name: [2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 2-(2-hydroxyethylamino)-5-nitro-benzoate CAS Name: 2-(2-hydroxyethylamino)-5-nitrobenzoic acid [1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate Traditional Name: 2-(2-hydroxyethylamino)-5-nitro-benzoic acid [2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C18H25N3O6 MolecularWeight: 379.4076

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H25N3O6/c1-13(17(23)20-9-4-2-3-5-10-20)27-18(24)15-12-14(21(25)26)6-7-16(15)19-8-11-22/h6-7,12-13,19,22H,2-5,8-11H2,1H3