(2-cyanophenyl)methyl 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: (2-cyanophenyl)methyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: (2-cyanophenyl)methyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (2-cyanophenyl)methyl ester IUPAC Name: (2-cyanophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid (2-cyanobenzyl) ester Formula: C21H21N3O4 MolecularWeight: 379.40914

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC3=CC=CC=C3C#N)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC3=CC=CC=C3C#N)[N+](=O)[O-]

InChI

InChI=1S/C21H21N3O4/c22-14-17-7-3-4-8-18(17)15-28-21(25)16-9-10-19(20(13-16)24(26)27)23-11-5-1-2-6-12-23/h3-4,7-10,13H,1-2,5-6,11-12,15H2