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

Systemtic Name: [2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [2-(1-ethyl-2,5-dimethyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C21H25N3O5 MolecularWeight: 399.4403

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=CC(=C1C)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])C

Isomeric SMILES

CCN1C(=CC(=C1C)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])C

InChI

InChI=1S/C21H25N3O5/c1-4-23-14(2)11-17(15(23)3)20(25)13-29-21(26)16-7-8-18(19(12-16)24(27)28)22-9-5-6-10-22/h7-8,11-12H,4-6,9-10,13H2,1-3H3