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

Systemtic Name: [2-[2,5-dimethyl-1-(phenylmethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 4-azanyl-3-nitro-benzoate Openeye Name: [2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 4-amino-3-nitro-benzoate CAS Name: 4-amino-3-nitrobenzoic acid [2-[2,5-dimethyl-1-(phenylmethyl)-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate Traditional Name: 4-amino-3-nitro-benzoic acid [2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C22H21N3O5 MolecularWeight: 407.41924

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)COC(=O)C3=CC(=C(C=C3)N)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)COC(=O)C3=CC(=C(C=C3)N)[N+](=O)[O-]

InChI

InChI=1S/C22H21N3O5/c1-14-10-18(15(2)24(14)12-16-6-4-3-5-7-16)21(26)13-30-22(27)17-8-9-19(23)20(11-17)25(28)29/h3-11H,12-13,23H2,1-2H3