ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate; 2,4,6-trinitrophenol

Systemtic Name: ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate; 2,4,6-trinitrophenol Openeye Name: ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate; picric acid CAS Name: 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoic acid ethyl ester; 2,4,6-trinitrophenol IUPAC Name: ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate; 2,4,6-trinitrophenol Traditional Name: 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butyric acid ethyl ester; picric acid Formula: C23H26N4O9 MolecularWeight: 502.47394

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=NC(CC2=CC=CC=C21)(C)C)C(=O)OCC.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCC(C1=NC(CC2=CC=CC=C21)(C)C)C(=O)OCC.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C17H23NO2.C6H3N3O7/c1-5-13(16(19)20-6-2)15-14-10-8-7-9-12(14)11-17(3,4)18-15;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-10,13H,5-6,11H2,1-4H3;1-2,10H