2,6-dichlorocyclohex-4-ene-1,3-dione

C6H4Cl2O2 — CID 67689500

IUPAC2,6-dichlorocyclohex-4-ene-1,3-dione
SMILESO=C1C=CC(Cl)C(=O)C1Cl
InChIInChI=1S/C6H4Cl2O2/c7-3-1-2-4(9)5(8)6(3)10/h1-3,5H
InChIKeyPRVLPAQPJRQBEU-UHFFFAOYSA-N
MW179.00 g/mol
LogP0.91
Rot. Bonds

About 2,6-dichlorocyclohex-4-ene-1,3-dione

2,6-dichlorocyclohex-4-ene-1,3-dione (PubChem CID 67689500) has the molecular formula C6H4Cl2O2 and a molecular weight of 179.00 g/mol. Its IUPAC name is 2,6-dichlorocyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name2,6-dichlorocyclohex-4-ene-1,3-dione
PubChem CID67689500
Molecular FormulaC6H4Cl2O2
Molecular Weight179.00 g/mol
Exact Mass177.96
IUPAC Name2,6-dichlorocyclohex-4-ene-1,3-dione
SMILESO=C1C=CC(Cl)C(=O)C1Cl
InChIInChI=1S/C6H4Cl2O2/c7-3-1-2-4(9)5(8)6(3)10/h1-3,5H
InChIKeyPRVLPAQPJRQBEU-UHFFFAOYSA-N
XLogP0.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.00
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichlorocyclohex-4-ene-1,3-dione?
The IUPAC name of 2,6-dichlorocyclohex-4-ene-1,3-dione (CID 67689500) is 2,6-dichlorocyclohex-4-ene-1,3-dione.
What is the SMILES notation for 2,6-dichlorocyclohex-4-ene-1,3-dione?
The canonical SMILES for 2,6-dichlorocyclohex-4-ene-1,3-dione is O=C1C=CC(Cl)C(=O)C1Cl.
What is the InChIKey of 2,6-dichlorocyclohex-4-ene-1,3-dione?
The InChIKey is PRVLPAQPJRQBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2O2/c7-3-1-2-4(9)5(8)6(3)10/h1-3,5H.
What are the key properties of 2,6-dichlorocyclohex-4-ene-1,3-dione?
2,6-dichlorocyclohex-4-ene-1,3-dione has a molecular weight of 179.00 g/mol, XLogP of 0.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichlorocyclohex-4-ene-1,3-dione is sourced from PubChem (CID 67689500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).