Copper;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;2-pyridin-2-ylpyridine

C₁₆H₈Cl₂CuN₂O₄ — CID 139068525

About Copper;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;2-pyridin-2-ylpyridine

Copper;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;2-pyridin-2-ylpyridine (PubChem CID 139068525) has the molecular formula C₁₆H₈Cl₂CuN₂O₄ and a molecular weight of 426.70 g/mol. Its IUPAC name is copper;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;2-pyridin-2-ylpyridine.

Molecular Properties

• Compound Name: Copper;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;2-pyridin-2-ylpyridine
• PubChem CID: 139068525
• Molecular Formula: C₁₆H₈Cl₂CuN₂O₄
• Molecular Weight: 426.70 g/mol
• Exact Mass: 424.92
• IUPAC Name: copper;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;2-pyridin-2-ylpyridine
• SMILES: O=C1C(=O)C(Cl)=C([O-])C([O-])=C1Cl.[Cu+2].c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/C10H8N2.C6H2Cl2O4.Cu/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;7-1-3(9)5(11)2(8)6(12)4(1)10;/h1-8H;9,11H;/q;;+2/p-2
• InChIKey: CPIXVOKXFQNPFT-UHFFFAOYSA-L
• XLogP: 0.90
• TPSA: 106.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.70
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Copper;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;2-pyridin-2-ylpyridine?

The IUPAC name of Copper;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;2-pyridin-2-ylpyridine (CID 139068525) is copper;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;2-pyridin-2-ylpyridine.

What is the SMILES notation for Copper;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;2-pyridin-2-ylpyridine?

The canonical SMILES for Copper;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;2-pyridin-2-ylpyridine is O=C1C(=O)C(Cl)=C([O-])C([O-])=C1Cl.[Cu+2].c1ccc(-c2ccccn2)nc1.

What is the InChIKey of Copper;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;2-pyridin-2-ylpyridine?

The InChIKey is CPIXVOKXFQNPFT-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H8N2.C6H2Cl2O4.Cu/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;7-1-3(9)5(11)2(8)6(12)4(1)10;/h1-8H;9,11H;/q;;+2/p-2.

What are the key properties of Copper;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;2-pyridin-2-ylpyridine?

Copper;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;2-pyridin-2-ylpyridine has a molecular weight of 426.70 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Copper;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;2-pyridin-2-ylpyridine is sourced from PubChem (CID 139068525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139068525 — identifiers, structure, computed properties (public domain)

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