3-cyanopropyl 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: 3-cyanopropyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: 3-cyanopropyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid 3-cyanopropyl ester IUPAC Name: 3-cyanopropyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid 3-cyanopropyl ester Formula: C17H21N3O4 MolecularWeight: 331.36634

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCCCC#N)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCCCC#N)[N+](=O)[O-]

InChI

InChI=1S/C17H21N3O4/c18-9-3-6-12-24-17(21)14-7-8-15(16(13-14)20(22)23)19-10-4-1-2-5-11-19/h7-8,13H,1-6,10-12H2