5-(2,4,6-trichlorophenyl)cyclohexane-1,3-dione

C12H9Cl3O2 — CID 52938960

IUPAC5-(2,4,6-trichlorophenyl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2c(Cl)cc(Cl)cc2Cl)C1
InChIInChI=1S/C12H9Cl3O2/c13-7-3-10(14)12(11(15)4-7)6-1-8(16)5-9(17)2-6/h3-4,6H,1-2,5H2
InChIKeyVHLADAWLMQCFPD-UHFFFAOYSA-N
MW291.56 g/mol
LogP4.05
Rot. Bonds1

About 5-(2,4,6-trichlorophenyl)cyclohexane-1,3-dione

5-(2,4,6-trichlorophenyl)cyclohexane-1,3-dione (PubChem CID 52938960) has the molecular formula C12H9Cl3O2 and a molecular weight of 291.56 g/mol. Its IUPAC name is 5-(2,4,6-trichlorophenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(2,4,6-trichlorophenyl)cyclohexane-1,3-dione
PubChem CID52938960
Molecular FormulaC12H9Cl3O2
Molecular Weight291.56 g/mol
Exact Mass289.97
IUPAC Name5-(2,4,6-trichlorophenyl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2c(Cl)cc(Cl)cc2Cl)C1
InChIInChI=1S/C12H9Cl3O2/c13-7-3-10(14)12(11(15)4-7)6-1-8(16)5-9(17)2-6/h3-4,6H,1-2,5H2
InChIKeyVHLADAWLMQCFPD-UHFFFAOYSA-N
XLogP4.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.56
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4,6-trichlorophenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(2,4,6-trichlorophenyl)cyclohexane-1,3-dione (CID 52938960) is 5-(2,4,6-trichlorophenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(2,4,6-trichlorophenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(2,4,6-trichlorophenyl)cyclohexane-1,3-dione is O=C1CC(=O)CC(c2c(Cl)cc(Cl)cc2Cl)C1.
What is the InChIKey of 5-(2,4,6-trichlorophenyl)cyclohexane-1,3-dione?
The InChIKey is VHLADAWLMQCFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3O2/c13-7-3-10(14)12(11(15)4-7)6-1-8(16)5-9(17)2-6/h3-4,6H,1-2,5H2.
What are the key properties of 5-(2,4,6-trichlorophenyl)cyclohexane-1,3-dione?
5-(2,4,6-trichlorophenyl)cyclohexane-1,3-dione has a molecular weight of 291.56 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,6-trichlorophenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 52938960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).