[2-(2,5-dimethyl-1-propan-2-yl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 3-nitrobenzoate

Systemtic Name: [2-(2,5-dimethyl-1-propan-2-yl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 3-nitrobenzoate Openeye Name: [2-(1-isopropyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [2-(2,5-dimethyl-1-propan-2-yl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [2-(1-isopropyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C18H20N2O5 MolecularWeight: 344.3618

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C(C)C)C)C(=O)COC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1C(C)C)C)C(=O)COC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C18H20N2O5/c1-11(2)19-12(3)8-16(13(19)4)17(21)10-25-18(22)14-6-5-7-15(9-14)20(23)24/h5-9,11H,10H2,1-4H3