(3-nitropyridin-2-yl) carbamimidothioate; 2,4,6-trinitrophenol

Systemtic Name: (3-nitropyridin-2-yl) carbamimidothioate; 2,4,6-trinitrophenol Openeye Name: 2-(3-nitro-2-pyridyl)isothiourea; picric acid CAS Name: carbamimidothioic acid (3-nitro-2-pyridinyl) ester; 2,4,6-trinitrophenol IUPAC Name: (3-nitropyridin-2-yl) carbamimidothioate; 2,4,6-trinitrophenol Traditional Name: 2-(3-nitro-2-pyridyl)isothiourea; picric acid Formula: C12H9N7O9S MolecularWeight: 427.30636

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(N=C1)SC(=N)N)[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC(=C(N=C1)SC(=N)N)[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C6H6N4O2S.C6H3N3O7/c7-6(8)13-5-4(10(11)12)2-1-3-9-5;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-3H,(H3,7,8);1-2,10H