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

Systemtic Name: [(2R)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 2-(dimethylamino)-5-nitro-benzoate Openeye Name: [(1R)-2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 2-(dimethylamino)-5-nitro-benzoate CAS Name: 2-(dimethylamino)-5-nitrobenzoic acid [(2R)-1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate Traditional Name: 2-(dimethylamino)-5-nitro-benzoic acid [(1R)-2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C18H25N3O5 MolecularWeight: 363.4082

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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