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

Systemtic Name: [2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 4-morpholin-4-yl-3-nitro-benzoate Openeye Name: [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 4-morpholino-3-nitro-benzoate CAS Name: 4-(4-morpholinyl)-3-nitrobenzoic acid [2-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate Traditional Name: 4-morpholino-3-nitro-benzoic acid [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C22H25N3O6 MolecularWeight: 427.4504

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O6/c1-4-7-24-15(2)12-18(16(24)3)21(26)14-31-22(27)17-5-6-19(20(13-17)25(28)29)23-8-10-30-11-9-23/h4-6,12-13H,1,7-11,14H2,2-3H3