3-[3,4-bis(oxidanyl)phenyl]-2-[(4-nitrophenyl)methylamino]propanoic acid hydrobromide

Systemtic Name: 3-[3,4-bis(oxidanyl)phenyl]-2-[(4-nitrophenyl)methylamino]propanoic acid hydrobromide Openeye Name: 3-(3,4-dihydroxyphenyl)-2-[(4-nitrophenyl)methylamino]propanoic acid hydrobromide CAS Name: 3-(3,4-dihydroxyphenyl)-2-[(4-nitrophenyl)methylamino]propanoic acid hydrobromide IUPAC Name: 3-(3,4-dihydroxyphenyl)-2-[(4-nitrophenyl)methylamino]propanoic acid hydrobromide Traditional Name: 3-(3,4-dihydroxyphenyl)-2-[(4-nitrobenzyl)amino]propionic acid hydrobromide Formula: C16H17BrN2O6 MolecularWeight: 413.21998

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CNC(CC2=CC(=C(C=C2)O)O)C(=O)O)[N+](=O)[O-].Br

Isomeric SMILES

C1=CC(=CC=C1CNC(CC2=CC(=C(C=C2)O)O)C(=O)O)[N+](=O)[O-].Br

InChI

InChI=1S/C16H16N2O6.BrH/c19-14-6-3-11(8-15(14)20)7-13(16(21)22)17-9-10-1-4-12(5-2-10)18(23)24;/h1-6,8,13,17,19-20H,7,9H2,(H,21,22);1H