(2-chloranyl-5-methyl-phenyl) 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: (2-chloranyl-5-methyl-phenyl) 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: (2-chloro-5-methyl-phenyl) 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (2-chloro-5-methylphenyl) ester IUPAC Name: (2-chloro-5-methylphenyl) 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid (2-chloro-5-methyl-phenyl) ester Formula: C20H21ClN2O4 MolecularWeight: 388.84474

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21ClN2O4/c1-14-6-8-16(21)19(12-14)27-20(24)15-7-9-17(18(13-15)23(25)26)22-10-4-2-3-5-11-22/h6-9,12-13H,2-5,10-11H2,1H3