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

Systemtic Name: [2-(2,5-dimethyl-1-propyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-(2,5-dimethyl-1-propyl-pyrrol-3-yl)-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [2-(2,5-dimethyl-1-propyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-(2,5-dimethyl-1-propyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C22H27N3O5 MolecularWeight: 413.46688

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=CC(=C1C)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])C

Isomeric SMILES

CCCN1C(=CC(=C1C)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])C

InChI

InChI=1S/C22H27N3O5/c1-4-9-24-15(2)12-18(16(24)3)21(26)14-30-22(27)17-7-8-19(20(13-17)25(28)29)23-10-5-6-11-23/h7-8,12-13H,4-6,9-11,14H2,1-3H3