(8-methyl-8-oxidanidyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-oxidanyl-2-phenyl-propanoate; 2,4,6-trinitrophenol

Systemtic Name: (8-methyl-8-oxidanidyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-oxidanyl-2-phenyl-propanoate; 2,4,6-trinitrophenol Openeye Name: (8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenyl-propanoate; picric acid CAS Name: 3-hydroxy-2-phenylpropanoic acid (8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl) ester; 2,4,6-trinitrophenol IUPAC Name: (8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate; 2,4,6-trinitrophenol Traditional Name: 3-hydroxy-2-phenyl-propionic acid (8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl) ester; picric acid Formula: C23H26N4O11 MolecularWeight: 534.47274

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C17H23NO4.C6H3N3O7/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-6,13-16,19H,7-11H2,1H3;1-2,10H