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

Systemtic Name: 3-methyl-5-nitro-isoquinolin-2-ium; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: 3-methyl-5-nitro-isoquinolin-2-ium; 2,2,2-trifluoroacetate CAS Name: 3-methyl-5-nitroisoquinolin-2-ium; 2,2,2-trifluoroacetate IUPAC Name: 3-methyl-5-nitroisoquinolin-2-ium; 2,2,2-trifluoroacetate Traditional Name: 3-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=C2C=CC=C(C2=C1)[N+](=O)[O-].C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

CC1=[NH+]C=C2C=CC=C(C2=C1)[N+](=O)[O-].C(=O)(C(F)(F)F)[O-]

InChI

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