1-[2-[(4-bromanyl-1H-pyrrol-2-yl)carbonylamino]ethyl]pyridin-1-ium-3-carboxylate

Systemtic Name: 1-[2-[(4-bromanyl-1H-pyrrol-2-yl)carbonylamino]ethyl]pyridin-1-ium-3-carboxylate Openeye Name: 1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]pyridin-1-ium-3-carboxylate CAS Name: 1-[2-[[(4-bromo-1H-pyrrol-2-yl)-oxomethyl]amino]ethyl]-3-pyridin-1-iumcarboxylate IUPAC Name: 1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]pyridin-1-ium-3-carboxylate Traditional Name: 1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]pyridin-1-ium-3-carboxylate Formula: C13H12BrN3O3 MolecularWeight: 338.15668

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C[N+](=C1)CCNC(=O)C2=CC(=CN2)Br)C(=O)[O-]

Isomeric SMILES

C1=CC(=C[N+](=C1)CCNC(=O)C2=CC(=CN2)Br)C(=O)[O-]

InChI

InChI=1S/C13H12BrN3O3/c14-10-6-11(16-7-10)12(18)15-3-5-17-4-1-2-9(8-17)13(19)20/h1-2,4,6-8H,3,5H2,(H2-,15,16,18,19,20)