methyl 4-[3-(cyanomethyl)imidazol-3-ium-1-yl]benzoate

Systemtic Name: methyl 4-[3-(cyanomethyl)imidazol-3-ium-1-yl]benzoate Openeye Name: methyl 4-[3-(cyanomethyl)imidazol-3-ium-1-yl]benzoate CAS Name: 4-[3-(cyanomethyl)-1-imidazol-3-iumyl]benzoic acid methyl ester IUPAC Name: methyl 4-[3-(cyanomethyl)imidazol-3-ium-1-yl]benzoate Traditional Name: 4-[3-(cyanomethyl)imidazol-3-ium-1-yl]benzoic acid methyl ester Formula: C13H12N3O2+ MolecularWeight: 242.25328

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)N2C=C[N+](=C2)CC#N

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)N2C=C[N+](=C2)CC#N

InChI

InChI=1S/C13H12N3O2/c1-18-13(17)11-2-4-12(5-3-11)16-9-8-15(10-16)7-6-14/h2-5,8-10H,7H2,1H3/q+1