methyl 2-[4-[[(4-nitro-1-oxidanidyl-pyridin-1-ium-3-yl)amino]methyl]phenyl]benzoate

Systemtic Name: methyl 2-[4-[[(4-nitro-1-oxidanidyl-pyridin-1-ium-3-yl)amino]methyl]phenyl]benzoate Openeye Name: methyl 2-[4-[[(4-nitro-1-oxido-pyridin-1-ium-3-yl)amino]methyl]phenyl]benzoate CAS Name: 2-[4-[[(4-nitro-1-oxido-3-pyridin-1-iumyl)amino]methyl]phenyl]benzoic acid methyl ester IUPAC Name: methyl 2-[4-[[(4-nitro-1-oxidopyridin-1-ium-3-yl)amino]methyl]phenyl]benzoate Traditional Name: 2-[4-[[(4-nitro-1-oxido-pyridin-1-ium-3-yl)amino]methyl]phenyl]benzoic acid methyl ester Formula: C20H17N3O5 MolecularWeight: 379.36608

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1C2=CC=C(C=C2)CNC3=C(C=C[N+](=C3)[O-])[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC=CC=C1C2=CC=C(C=C2)CNC3=C(C=C[N+](=C3)[O-])[N+](=O)[O-]

InChI

InChI=1S/C20H17N3O5/c1-28-20(24)17-5-3-2-4-16(17)15-8-6-14(7-9-15)12-21-18-13-22(25)11-10-19(18)23(26)27/h2-11,13,21H,12H2,1H3