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

Systemtic Name: [2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 2-(2-hydroxyethylamino)-5-nitro-benzoate Openeye Name: [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 2-(2-hydroxyethylamino)-5-nitro-benzoate CAS Name: 2-(2-hydroxyethylamino)-5-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] 2-(2-hydroxyethylamino)-5-nitrobenzoate Traditional Name: 2-(2-hydroxyethylamino)-5-nitro-benzoic acid [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C20H23N3O6 MolecularWeight: 401.41312

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23N3O6/c1-4-8-22-13(2)10-16(14(22)3)19(25)12-29-20(26)17-11-15(23(27)28)5-6-18(17)21-7-9-24/h4-6,10-11,21,24H,1,7-9,12H2,2-3H3