2,3-bis(chloranyl)-5,6-dicyano-4-oxidanyl-phenolate; tert-butyl 3-oxidanylquinolizin-5-ium-4-carboxylate

Systemtic Name: 2,3-bis(chloranyl)-5,6-dicyano-4-oxidanyl-phenolate; tert-butyl 3-oxidanylquinolizin-5-ium-4-carboxylate Openeye Name: tert-butyl 3-hydroxyquinolizin-5-ium-4-carboxylate; 2,3-dichloro-5,6-dicyano-4-hydroxy-phenolate CAS Name: 2,3-dichloro-5,6-dicyano-4-hydroxyphenolate; 3-hydroxy-4-quinolizin-5-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-hydroxyquinolizin-5-ium-4-carboxylate; 2,3-dichloro-5,6-dicyano-4-hydroxyphenolate Traditional Name: 2,3-dichloro-5,6-dicyano-4-hydroxy-phenolate; 3-hydroxyquinolizin-5-ium-4-carboxylic acid tert-butyl ester Formula: C22H17Cl2N3O5 MolecularWeight: 474.29348

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1=C(C=CC2=CC=CC=[N+]21)O.C(#N)C1=C(C(=C(C(=C1O)Cl)Cl)[O-])C#N

Isomeric SMILES

CC(C)(C)OC(=O)C1=C(C=CC2=CC=CC=[N+]21)O.C(#N)C1=C(C(=C(C(=C1O)Cl)Cl)[O-])C#N

InChI

InChI=1S/C14H15NO3.C8H2Cl2N2O2/c1-14(2,3)18-13(17)12-11(16)8-7-10-6-4-5-9-15(10)12;9-5-6(10)8(14)4(2-12)3(1-11)7(5)13/h4-9H,1-3H3;13-14H