[2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 4-morpholin-4-yl-3-nitro-benzoate

Systemtic Name: [2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 4-morpholin-4-yl-3-nitro-benzoate Openeye Name: [2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 4-morpholino-3-nitro-benzoate CAS Name: 4-(4-morpholinyl)-3-nitrobenzoic acid [2-(1-ethyl-2,5-dimethyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate Traditional Name: 4-morpholino-3-nitro-benzoic acid [2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C21H25N3O6 MolecularWeight: 415.4397

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=CC(=C1C)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-])C

Isomeric SMILES

CCN1C(=CC(=C1C)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-])C

InChI

InChI=1S/C21H25N3O6/c1-4-23-14(2)11-17(15(23)3)20(25)13-30-21(26)16-5-6-18(19(12-16)24(27)28)22-7-9-29-10-8-22/h5-6,11-12H,4,7-10,13H2,1-3H3