4-ethyl-6-(trichloromethyl)pyran-2-one

C8H7Cl3O2 — CID 14516693

IUPAC4-ethyl-6-(trichloromethyl)pyran-2-one
SMILESCCc1cc(C(Cl)(Cl)Cl)oc(=O)c1
InChIInChI=1S/C8H7Cl3O2/c1-2-5-3-6(8(9,10)11)13-7(12)4-5/h3-4H,2H2,1H3
InChIKeyGIZWQBASBUMYFN-UHFFFAOYSA-N
MW241.50 g/mol
LogP3.03
Rot. Bonds1

About 4-ethyl-6-(trichloromethyl)pyran-2-one

4-ethyl-6-(trichloromethyl)pyran-2-one (PubChem CID 14516693) has the molecular formula C8H7Cl3O2 and a molecular weight of 241.50 g/mol. Its IUPAC name is 4-ethyl-6-(trichloromethyl)pyran-2-one.

Molecular Properties

Compound Name4-ethyl-6-(trichloromethyl)pyran-2-one
PubChem CID14516693
Molecular FormulaC8H7Cl3O2
Molecular Weight241.50 g/mol
Exact Mass239.95
IUPAC Name4-ethyl-6-(trichloromethyl)pyran-2-one
SMILESCCc1cc(C(Cl)(Cl)Cl)oc(=O)c1
InChIInChI=1S/C8H7Cl3O2/c1-2-5-3-6(8(9,10)11)13-7(12)4-5/h3-4H,2H2,1H3
InChIKeyGIZWQBASBUMYFN-UHFFFAOYSA-N
XLogP3.03
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.50
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(Chloromethyl)-4-methyl-2H-pyran-2-one
CID 14477905
6-(2,2-Dichlorovinyl)-4-ethyl-3-methylpyran-2-one
CID 717447
4-Ethyl-6-methylpyran-2-one
CID 13758628
5-Acetyl-3-chloro-6-methyl-2H-pyran-2-one
CID 5129304
Halomadurone A
CID 139585099
4-chloro-3-(1-chlorovinyl)-6-methyl-2H-pyran-2-one
CID 792375
6-(2,2-Dichlorovinyl)-4-methylpyran-2-one
CID 717445
4-methyl-6-(trichloromethyl)-2H-pyran-2-one
CID 737198
6-(2-Chloroethyl)-4-methylpyran-2-one
CID 54511895
6-(Dichloromethyl)-4-methylpyran-2-one
CID 13047600
6-(Chloromethyl)-3,4-dimethylpyran-2-one
CID 13938708
6-(1-Chloroethenyl)-4-methylpyran-2-one
CID 53906617

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-(trichloromethyl)pyran-2-one?
The IUPAC name of 4-ethyl-6-(trichloromethyl)pyran-2-one (CID 14516693) is 4-ethyl-6-(trichloromethyl)pyran-2-one.
What is the SMILES notation for 4-ethyl-6-(trichloromethyl)pyran-2-one?
The canonical SMILES for 4-ethyl-6-(trichloromethyl)pyran-2-one is CCc1cc(C(Cl)(Cl)Cl)oc(=O)c1.
What is the InChIKey of 4-ethyl-6-(trichloromethyl)pyran-2-one?
The InChIKey is GIZWQBASBUMYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl3O2/c1-2-5-3-6(8(9,10)11)13-7(12)4-5/h3-4H,2H2,1H3.
What are the key properties of 4-ethyl-6-(trichloromethyl)pyran-2-one?
4-ethyl-6-(trichloromethyl)pyran-2-one has a molecular weight of 241.50 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-(trichloromethyl)pyran-2-one is sourced from PubChem (CID 14516693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).