2,3,4,5-tetrachlorocyclohexa-2,4-dien-1-one

C6H2Cl4O — CID 67861093

IUPAC2,3,4,5-tetrachlorocyclohexa-2,4-dien-1-one
SMILESO=C1CC(Cl)=C(Cl)C(Cl)=C1Cl
InChIInChI=1S/C6H2Cl4O/c7-2-1-3(11)5(9)6(10)4(2)8/h1H2
InChIKeyNQGRHAQZQBZBOD-UHFFFAOYSA-N
MW231.89 g/mol
LogP3.34
Rot. Bonds

About 2,3,4,5-tetrachlorocyclohexa-2,4-dien-1-one

2,3,4,5-tetrachlorocyclohexa-2,4-dien-1-one (PubChem CID 67861093) has the molecular formula C6H2Cl4O and a molecular weight of 231.89 g/mol. Its IUPAC name is 2,3,4,5-tetrachlorocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,3,4,5-tetrachlorocyclohexa-2,4-dien-1-one
PubChem CID67861093
Molecular FormulaC6H2Cl4O
Molecular Weight231.89 g/mol
Exact Mass229.89
IUPAC Name2,3,4,5-tetrachlorocyclohexa-2,4-dien-1-one
SMILESO=C1CC(Cl)=C(Cl)C(Cl)=C1Cl
InChIInChI=1S/C6H2Cl4O/c7-2-1-3(11)5(9)6(10)4(2)8/h1H2
InChIKeyNQGRHAQZQBZBOD-UHFFFAOYSA-N
XLogP3.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.89
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachlorocyclohexa-2,4-dien-1-one?
The IUPAC name of 2,3,4,5-tetrachlorocyclohexa-2,4-dien-1-one (CID 67861093) is 2,3,4,5-tetrachlorocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,3,4,5-tetrachlorocyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,3,4,5-tetrachlorocyclohexa-2,4-dien-1-one is O=C1CC(Cl)=C(Cl)C(Cl)=C1Cl.
What is the InChIKey of 2,3,4,5-tetrachlorocyclohexa-2,4-dien-1-one?
The InChIKey is NQGRHAQZQBZBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl4O/c7-2-1-3(11)5(9)6(10)4(2)8/h1H2.
What are the key properties of 2,3,4,5-tetrachlorocyclohexa-2,4-dien-1-one?
2,3,4,5-tetrachlorocyclohexa-2,4-dien-1-one has a molecular weight of 231.89 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachlorocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 67861093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).