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

C8H9ClO2 — CID 54511895

IUPAC6-(2-chloroethyl)-4-methylpyran-2-one
SMILESCc1cc(CCCl)oc(=O)c1
InChIInChI=1S/C8H9ClO2/c1-6-4-7(2-3-9)11-8(10)5-6/h4-5H,2-3H2,1H3
InChIKeyYJSIHKOFKWQXGO-UHFFFAOYSA-N
MW172.61 g/mol
LogP1.73
Rot. Bonds2

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

6-(2-chloroethyl)-4-methylpyran-2-one (PubChem CID 54511895) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is 6-(2-chloroethyl)-4-methylpyran-2-one.

Molecular Properties

Compound Name6-(2-chloroethyl)-4-methylpyran-2-one
PubChem CID54511895
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name6-(2-chloroethyl)-4-methylpyran-2-one
SMILESCc1cc(CCCl)oc(=O)c1
InChIInChI=1S/C8H9ClO2/c1-6-4-7(2-3-9)11-8(10)5-6/h4-5H,2-3H2,1H3
InChIKeyYJSIHKOFKWQXGO-UHFFFAOYSA-N
XLogP1.73
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-chloroethyl)-4-methylpyran-2-one?
The IUPAC name of 6-(2-chloroethyl)-4-methylpyran-2-one (CID 54511895) is 6-(2-chloroethyl)-4-methylpyran-2-one.
What is the SMILES notation for 6-(2-chloroethyl)-4-methylpyran-2-one?
The canonical SMILES for 6-(2-chloroethyl)-4-methylpyran-2-one is Cc1cc(CCCl)oc(=O)c1.
What is the InChIKey of 6-(2-chloroethyl)-4-methylpyran-2-one?
The InChIKey is YJSIHKOFKWQXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2/c1-6-4-7(2-3-9)11-8(10)5-6/h4-5H,2-3H2,1H3.
What are the key properties of 6-(2-chloroethyl)-4-methylpyran-2-one?
6-(2-chloroethyl)-4-methylpyran-2-one has a molecular weight of 172.61 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethyl)-4-methylpyran-2-one is sourced from PubChem (CID 54511895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).