1-methyl-5-nitro-isoquinolin-2-ium; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: 1-methyl-5-nitro-isoquinolin-2-ium; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: 1-methyl-5-nitro-isoquinolin-2-ium; 2,2,2-trifluoroacetate CAS Name: 1-methyl-5-nitroisoquinolin-2-ium; 2,2,2-trifluoroacetate IUPAC Name: 1-methyl-5-nitroisoquinolin-2-ium; 2,2,2-trifluoroacetate Traditional Name: 1-methyl-5-nitro-isoquinolin-2-ium; 2,2,2-trifluoroacetate Formula: C12H9F3N2O4 MolecularWeight: 302.20607

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[NH+]C=CC2=C1C=CC=C2[N+](=O)[O-].C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

CC1=[NH+]C=CC2=C1C=CC=C2[N+](=O)[O-].C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C10H8N2O2.C2HF3O2/c1-7-8-3-2-4-10(12(13)14)9(8)5-6-11-7;3-2(4,5)1(6)7/h2-6H,1H3;(H,6,7)