6-(dichloromethyl)-4-methylpyran-2-one

C7H6Cl2O2 — CID 13047600

IUPAC6-(dichloromethyl)-4-methylpyran-2-one
SMILESCc1cc(C(Cl)Cl)oc(=O)c1
InChIInChI=1S/C7H6Cl2O2/c1-4-2-5(7(8)9)11-6(10)3-4/h2-3,7H,1H3
InChIKeyPAWGGIRPNPJUAS-UHFFFAOYSA-N
MW193.03 g/mol
LogP2.42
Rot. Bonds1

About 6-(dichloromethyl)-4-methylpyran-2-one

6-(dichloromethyl)-4-methylpyran-2-one (PubChem CID 13047600) has the molecular formula C7H6Cl2O2 and a molecular weight of 193.03 g/mol. Its IUPAC name is 6-(dichloromethyl)-4-methylpyran-2-one.

Molecular Properties

Compound Name6-(dichloromethyl)-4-methylpyran-2-one
PubChem CID13047600
Molecular FormulaC7H6Cl2O2
Molecular Weight193.03 g/mol
Exact Mass191.97
IUPAC Name6-(dichloromethyl)-4-methylpyran-2-one
SMILESCc1cc(C(Cl)Cl)oc(=O)c1
InChIInChI=1S/C7H6Cl2O2/c1-4-2-5(7(8)9)11-6(10)3-4/h2-3,7H,1H3
InChIKeyPAWGGIRPNPJUAS-UHFFFAOYSA-N
XLogP2.42
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.03
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(dichloromethyl)-4-methylpyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(Chloromethyl)-4-methyl-2H-pyran-2-one
CID 14477905
6-(2,2-Dichlorovinyl)-4-ethyl-3-methylpyran-2-one
CID 717447
Halomadurone B
CID 139584448
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-methoxypyran-2-one
CID 13047596
6-(Chloromethyl)-3,4-dimethylpyran-2-one
CID 13938708
4-Ethyl-6-(trichloromethyl)pyran-2-one
CID 14516693
3-(Chloromethyl)-4,6-dimethylpyran-2-one
CID 53634960
6-(1-Chloroethenyl)-4-methylpyran-2-one
CID 53906617
3,5-Bis(chloromethyl)-6-methylpyran-2-one
CID 13660343

Frequently Asked Questions

What is the IUPAC name of 6-(dichloromethyl)-4-methylpyran-2-one?
The IUPAC name of 6-(dichloromethyl)-4-methylpyran-2-one (CID 13047600) is 6-(dichloromethyl)-4-methylpyran-2-one.
What is the SMILES notation for 6-(dichloromethyl)-4-methylpyran-2-one?
The canonical SMILES for 6-(dichloromethyl)-4-methylpyran-2-one is Cc1cc(C(Cl)Cl)oc(=O)c1.
What is the InChIKey of 6-(dichloromethyl)-4-methylpyran-2-one?
The InChIKey is PAWGGIRPNPJUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2O2/c1-4-2-5(7(8)9)11-6(10)3-4/h2-3,7H,1H3.
What are the key properties of 6-(dichloromethyl)-4-methylpyran-2-one?
6-(dichloromethyl)-4-methylpyran-2-one has a molecular weight of 193.03 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dichloromethyl)-4-methylpyran-2-one is sourced from PubChem (CID 13047600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).