(3,5,5-trimethyl-1-oxidanidyl-4H-pyrazol-1-ium-3-yl) benzoate

Systemtic Name: (3,5,5-trimethyl-1-oxidanidyl-4H-pyrazol-1-ium-3-yl) benzoate Openeye Name: (3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) benzoate CAS Name: benzoic acid (3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) ester IUPAC Name: (3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) benzoate Traditional Name: benzoic acid (3,5,5-trimethyl-1-oxido-1-pyrazolin-1-ium-3-yl) ester Formula: C13H16N2O3 MolecularWeight: 248.27774

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(N=[N+]1[O-])(C)OC(=O)C2=CC=CC=C2)C

Isomeric SMILES

CC1(CC(N=[N+]1[O-])(C)OC(=O)C2=CC=CC=C2)C

InChI

InChI=1S/C13H16N2O3/c1-12(2)9-13(3,14-15(12)17)18-11(16)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3