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

Systemtic Name: ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanoate; 2,4,6-trinitrophenol Openeye Name: ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetate; picric acid CAS Name: 2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetic acid ethyl ester; 2,4,6-trinitrophenol IUPAC Name: ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetate; 2,4,6-trinitrophenol Traditional Name: 2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetic acid ethyl ester; picric acid Formula: C21H22N4O9 MolecularWeight: 474.42078

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=NC(CC2=CC=CC=C21)(C)C.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)CC1=NC(CC2=CC=CC=C21)(C)C.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C15H19NO2.C6H3N3O7/c1-4-18-14(17)9-13-12-8-6-5-7-11(12)10-15(2,3)16-13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-8H,4,9-10H2,1-3H3;1-2,10H