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

C16H8Cl2CuN2O4 — CID 139068525

IUPACcopper;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;2-pyridin-2-ylpyridine
SMILESO=C1C(=O)C(Cl)=C([O-])C([O-])=C1Cl.[Cu+2].c1ccc(-c2ccccn2)nc1
InChIInChI=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
InChIKeyCPIXVOKXFQNPFT-UHFFFAOYSA-L
MW426.70 g/mol
LogP0.90
Rot. Bonds1

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 Namecopper;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;2-pyridin-2-ylpyridine
PubChem CID139068525
Molecular FormulaC16H8Cl2CuN2O4
Molecular Weight426.70 g/mol
Exact Mass424.92
IUPAC Namecopper;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;2-pyridin-2-ylpyridine
SMILESO=C1C(=O)C(Cl)=C([O-])C([O-])=C1Cl.[Cu+2].c1ccc(-c2ccccn2)nc1
InChIInChI=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
InChIKeyCPIXVOKXFQNPFT-UHFFFAOYSA-L
XLogP0.90
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.70
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

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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).