methyl 3-ethyl-2-methyl-indole-1-carboxylate; 2,4,6-trinitrophenol

Systemtic Name: methyl 3-ethyl-2-methyl-indole-1-carboxylate; 2,4,6-trinitrophenol Openeye Name: methyl 3-ethyl-2-methyl-indole-1-carboxylate; picric acid CAS Name: 3-ethyl-2-methyl-1-indolecarboxylic acid methyl ester; 2,4,6-trinitrophenol IUPAC Name: methyl 3-ethyl-2-methylindole-1-carboxylate; 2,4,6-trinitrophenol Traditional Name: 3-ethyl-2-methyl-indole-1-carboxylic acid methyl ester; picric acid Formula: C19H18N4O9 MolecularWeight: 446.36762

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(N(C2=CC=CC=C21)C(=O)OC)C.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCC1=C(N(C2=CC=CC=C21)C(=O)OC)C.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C13H15NO2.C6H3N3O7/c1-4-10-9(2)14(13(15)16-3)12-8-6-5-7-11(10)12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-8H,4H2,1-3H3;1-2,10H