ethyl 3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]carbonyl-5-nitro-benzoate

Systemtic Name: ethyl 3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]carbonyl-5-nitro-benzoate Openeye Name: ethyl 3-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]-5-nitro-benzoate CAS Name: 3-[[2-(1-methyl-2-pyrrolyl)-1-azepanyl]-oxomethyl]-5-nitrobenzoic acid ethyl ester IUPAC Name: ethyl 3-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]-5-nitrobenzoate Traditional Name: 3-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]-5-nitro-benzoic acid ethyl ester Formula: C21H25N3O5 MolecularWeight: 399.4403

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC(=C1)C(=O)N2CCCCCC2C3=CC=CN3C)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CC(=CC(=C1)C(=O)N2CCCCCC2C3=CC=CN3C)[N+](=O)[O-]

InChI

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