[(2R)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 4-(dimethylamino)-3-nitro-benzoate

Systemtic Name: [(2R)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 4-(dimethylamino)-3-nitro-benzoate Openeye Name: [(1R)-2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 4-(dimethylamino)-3-nitro-benzoate CAS Name: 4-(dimethylamino)-3-nitrobenzoic acid [(2R)-1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate Traditional Name: 4-(dimethylamino)-3-nitro-benzoic acid [(1R)-2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C18H25N3O5 MolecularWeight: 363.4082

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H25N3O5/c1-13(17(22)20-10-6-4-5-7-11-20)26-18(23)14-8-9-15(19(2)3)16(12-14)21(24)25/h8-9,12-13H,4-7,10-11H2,1-3H3/t13-/m1/s1