[2-oxidanylidene-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-oxo-2-(1,2,5-trimethyl-3-pyrrolyl)ethyl] ester IUPAC Name: [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] ester Formula: C22H27N3O5 MolecularWeight: 413.46688

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C)C)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1C)C)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H27N3O5/c1-15-12-18(16(2)23(15)3)21(26)14-30-22(27)17-8-9-19(20(13-17)25(28)29)24-10-6-4-5-7-11-24/h8-9,12-13H,4-7,10-11,14H2,1-3H3