[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C19H25N3O5 MolecularWeight: 375.4189

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C19H25N3O5/c23-18(21-11-3-1-2-4-12-21)14-27-19(24)15-7-8-16(17(13-15)22(25)26)20-9-5-6-10-20/h7-8,13H,1-6,9-12,14H2