2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate

C6Cl2O4-2 — CID 3788808

IUPAC2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate
SMILESO=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H/p-2
InChIKeyIPPWILKGXFOXHO-UHFFFAOYSA-L
MW206.97 g/mol
LogP-1.24
Rot. Bonds

About 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate

2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate (PubChem CID 3788808) has the molecular formula C6Cl2O4-2 and a molecular weight of 206.97 g/mol. Its IUPAC name is 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate.

Molecular Properties

Compound Name2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate
PubChem CID3788808
Molecular FormulaC6Cl2O4-2
Molecular Weight206.97 g/mol
Exact Mass205.92
IUPAC Name2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate
SMILESO=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H/p-2
InChIKeyIPPWILKGXFOXHO-UHFFFAOYSA-L
XLogP-1.24
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.97
LogP ≤ 5-1.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate?
The IUPAC name of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate (CID 3788808) is 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate.
What is the SMILES notation for 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate?
The canonical SMILES for 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate is O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl.
What is the InChIKey of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate?
The InChIKey is IPPWILKGXFOXHO-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H/p-2.
What are the key properties of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate?
2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate has a molecular weight of 206.97 g/mol, XLogP of -1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate is sourced from PubChem (CID 3788808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).