3-[(5-nitro-4-thiocyanato-pyrimidin-2-yl)amino]benzoic acid

Systemtic Name: 3-[(5-nitro-4-thiocyanato-pyrimidin-2-yl)amino]benzoic acid Openeye Name: 3-[(5-nitro-4-thiocyanato-pyrimidin-2-yl)amino]benzoic acid CAS Name: 3-[(5-nitro-4-thiocyanato-2-pyrimidinyl)amino]benzoic acid IUPAC Name: 3-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]benzoic acid Traditional Name: 3-[(5-nitro-4-thiocyanato-pyrimidin-2-yl)amino]benzoic acid Formula: C12H7N5O4S MolecularWeight: 317.28008

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)NC2=NC=C(C(=N2)SC#N)[N+](=O)[O-])C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)NC2=NC=C(C(=N2)SC#N)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C12H7N5O4S/c13-6-22-10-9(17(20)21)5-14-12(16-10)15-8-3-1-2-7(4-8)11(18)19/h1-5H,(H,18,19)(H,14,15,16)