2-[(5-tert-butyl-2-nitro-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethanoic acid

Systemtic Name: 2-[(5-tert-butyl-2-nitro-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethanoic acid Openeye Name: 2-(5-tert-butyl-2-nitro-4-thiocyanato-anilino)-2-oxo-acetic acid CAS Name: 2-(5-tert-butyl-2-nitro-4-thiocyanatoanilino)-2-oxoacetic acid IUPAC Name: 2-(5-tert-butyl-2-nitro-4-thiocyanatoanilino)-2-oxoacetic acid Traditional Name: 2-(5-tert-butyl-2-nitro-4-thiocyanato-anilino)-2-keto-acetic acid Formula: C13H13N3O5S MolecularWeight: 323.32442

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=C(C=C1SC#N)[N+](=O)[O-])NC(=O)C(=O)O

Isomeric SMILES

CC(C)(C)C1=CC(=C(C=C1SC#N)[N+](=O)[O-])NC(=O)C(=O)O

InChI

InChI=1S/C13H13N3O5S/c1-13(2,3)7-4-8(15-11(17)12(18)19)9(16(20)21)5-10(7)22-6-14/h4-5H,1-3H3,(H,15,17)(H,18,19)