(4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: (4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: (4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid (4-nitrobenzyl) ester Formula: C20H21N3O6 MolecularWeight: 399.39724

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C20H21N3O6/c24-20(29-14-15-5-8-17(9-6-15)22(25)26)16-7-10-18(19(13-16)23(27)28)21-11-3-1-2-4-12-21/h5-10,13H,1-4,11-12,14H2