4-(4-methyl-1-oxidanidyl-piperidin-1-ium-1-yl)but-2-ynyl ethanoate; 2,4,6-trinitrophenol

Systemtic Name: 4-(4-methyl-1-oxidanidyl-piperidin-1-ium-1-yl)but-2-ynyl ethanoate; 2,4,6-trinitrophenol Openeye Name: 4-(4-methyl-1-oxido-piperidin-1-ium-1-yl)but-2-ynyl acetate; picric acid CAS Name: acetic acid 4-(4-methyl-1-oxido-1-piperidin-1-iumyl)but-2-ynyl ester; 2,4,6-trinitrophenol IUPAC Name: 4-(4-methyl-1-oxidopiperidin-1-ium-1-yl)but-2-ynyl acetate; 2,4,6-trinitrophenol Traditional Name: acetic acid 4-(4-methyl-1-oxido-piperidin-1-ium-1-yl)but-2-ynyl ester; picric acid Formula: C18H22N4O10 MolecularWeight: 454.38808

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC[N+](CC1)(CC#CCOC(=O)C)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1CC[N+](CC1)(CC#CCOC(=O)C)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C12H19NO3.C6H3N3O7/c1-11-5-8-13(15,9-6-11)7-3-4-10-16-12(2)14;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h11H,5-10H2,1-2H3;1-2,10H