4-bromo-2,4,6-trichloro-3,5-dimethylcyclohexa-2,5-dien-1-one

C8H6BrCl3O — CID 131861146

IUPAC4-bromo-2,4,6-trichloro-3,5-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=C(Cl)C(=O)C(Cl)=C(C)C1(Cl)Br
InChIInChI=1S/C8H6BrCl3O/c1-3-5(10)7(13)6(11)4(2)8(3,9)12/h1-2H3
InChIKeyXPUMGQGKBPOFQB-UHFFFAOYSA-N
MW304.40 g/mol
LogP3.92
Rot. Bonds

About 4-bromo-2,4,6-trichloro-3,5-dimethylcyclohexa-2,5-dien-1-one

4-bromo-2,4,6-trichloro-3,5-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 131861146) has the molecular formula C8H6BrCl3O and a molecular weight of 304.40 g/mol. Its IUPAC name is 4-bromo-2,4,6-trichloro-3,5-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-bromo-2,4,6-trichloro-3,5-dimethylcyclohexa-2,5-dien-1-one
PubChem CID131861146
Molecular FormulaC8H6BrCl3O
Molecular Weight304.40 g/mol
Exact Mass301.87
IUPAC Name4-bromo-2,4,6-trichloro-3,5-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=C(Cl)C(=O)C(Cl)=C(C)C1(Cl)Br
InChIInChI=1S/C8H6BrCl3O/c1-3-5(10)7(13)6(11)4(2)8(3,9)12/h1-2H3
InChIKeyXPUMGQGKBPOFQB-UHFFFAOYSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,4,6-trichloro-3,5-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-bromo-2,4,6-trichloro-3,5-dimethylcyclohexa-2,5-dien-1-one (CID 131861146) is 4-bromo-2,4,6-trichloro-3,5-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-bromo-2,4,6-trichloro-3,5-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-bromo-2,4,6-trichloro-3,5-dimethylcyclohexa-2,5-dien-1-one is CC1=C(Cl)C(=O)C(Cl)=C(C)C1(Cl)Br.
What is the InChIKey of 4-bromo-2,4,6-trichloro-3,5-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is XPUMGQGKBPOFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrCl3O/c1-3-5(10)7(13)6(11)4(2)8(3,9)12/h1-2H3.
What are the key properties of 4-bromo-2,4,6-trichloro-3,5-dimethylcyclohexa-2,5-dien-1-one?
4-bromo-2,4,6-trichloro-3,5-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 304.40 g/mol, XLogP of 3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,4,6-trichloro-3,5-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 131861146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).