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

Systemtic Name: [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 4-azanyl-3-nitro-benzoate Openeye Name: [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl] 4-amino-3-nitro-benzoate CAS Name: 4-amino-3-nitrobenzoic acid [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate Traditional Name: 4-amino-3-nitro-benzoic acid [2-(2,5-dimethyl-1-piperonyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C23H21N3O7 MolecularWeight: 451.42874

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC2=CC3=C(C=C2)OCO3)C)C(=O)COC(=O)C4=CC(=C(C=C4)N)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1CC2=CC3=C(C=C2)OCO3)C)C(=O)COC(=O)C4=CC(=C(C=C4)N)[N+](=O)[O-]

InChI

InChI=1S/C23H21N3O7/c1-13-7-17(14(2)25(13)10-15-3-6-21-22(8-15)33-12-32-21)20(27)11-31-23(28)16-4-5-18(24)19(9-16)26(29)30/h3-9H,10-12,24H2,1-2H3