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

Systemtic Name: (3-methylphenyl)methyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: m-tolylmethyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (3-methylphenyl)methyl ester IUPAC Name: (3-methylphenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid (3-methylbenzyl) ester Formula: C21H24N2O4 MolecularWeight: 368.42626

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=CC=C1)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H24N2O4/c1-16-7-6-8-17(13-16)15-27-21(24)18-9-10-19(20(14-18)23(25)26)22-11-4-2-3-5-12-22/h6-10,13-14H,2-5,11-12,15H2,1H3