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

C7H6Cl2O3 — CID 13047596

IUPAC6-(dichloromethyl)-4-methoxypyran-2-one
SMILESCOc1cc(C(Cl)Cl)oc(=O)c1
InChIInChI=1S/C7H6Cl2O3/c1-11-4-2-5(7(8)9)12-6(10)3-4/h2-3,7H,1H3
InChIKeyLNQAIZNHFUFRAS-UHFFFAOYSA-N
MW209.03 g/mol
LogP2.12
Rot. Bonds2

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

6-(dichloromethyl)-4-methoxypyran-2-one (PubChem CID 13047596) has the molecular formula C7H6Cl2O3 and a molecular weight of 209.03 g/mol. Its IUPAC name is 6-(dichloromethyl)-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-(dichloromethyl)-4-methoxypyran-2-one
PubChem CID13047596
Molecular FormulaC7H6Cl2O3
Molecular Weight209.03 g/mol
Exact Mass207.97
IUPAC Name6-(dichloromethyl)-4-methoxypyran-2-one
SMILESCOc1cc(C(Cl)Cl)oc(=O)c1
InChIInChI=1S/C7H6Cl2O3/c1-11-4-2-5(7(8)9)12-6(10)3-4/h2-3,7H,1H3
InChIKeyLNQAIZNHFUFRAS-UHFFFAOYSA-N
XLogP2.12
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.03
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(dichloromethyl)-4-methoxypyran-2-one?
The IUPAC name of 6-(dichloromethyl)-4-methoxypyran-2-one (CID 13047596) is 6-(dichloromethyl)-4-methoxypyran-2-one.
What is the SMILES notation for 6-(dichloromethyl)-4-methoxypyran-2-one?
The canonical SMILES for 6-(dichloromethyl)-4-methoxypyran-2-one is COc1cc(C(Cl)Cl)oc(=O)c1.
What is the InChIKey of 6-(dichloromethyl)-4-methoxypyran-2-one?
The InChIKey is LNQAIZNHFUFRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2O3/c1-11-4-2-5(7(8)9)12-6(10)3-4/h2-3,7H,1H3.
What are the key properties of 6-(dichloromethyl)-4-methoxypyran-2-one?
6-(dichloromethyl)-4-methoxypyran-2-one has a molecular weight of 209.03 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dichloromethyl)-4-methoxypyran-2-one is sourced from PubChem (CID 13047596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).