4-(2-chloroethyl)pyran-2-one

C7H7ClO2 — CID 19781711

IUPAC4-(2-chloroethyl)pyran-2-one
SMILESO=c1cc(CCCl)cco1
InChIInChI=1S/C7H7ClO2/c8-3-1-6-2-4-10-7(9)5-6/h2,4-5H,1,3H2
InChIKeyBSUJLEGWBPPMNK-UHFFFAOYSA-N
MW158.58 g/mol
LogP1.42
Rot. Bonds2

About 4-(2-chloroethyl)pyran-2-one

4-(2-chloroethyl)pyran-2-one (PubChem CID 19781711) has the molecular formula C7H7ClO2 and a molecular weight of 158.58 g/mol. Its IUPAC name is 4-(2-chloroethyl)pyran-2-one.

Molecular Properties

Compound Name4-(2-chloroethyl)pyran-2-one
PubChem CID19781711
Molecular FormulaC7H7ClO2
Molecular Weight158.58 g/mol
Exact Mass158.01
IUPAC Name4-(2-chloroethyl)pyran-2-one
SMILESO=c1cc(CCCl)cco1
InChIInChI=1S/C7H7ClO2/c8-3-1-6-2-4-10-7(9)5-6/h2,4-5H,1,3H2
InChIKeyBSUJLEGWBPPMNK-UHFFFAOYSA-N
XLogP1.42
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.58
LogP ≤ 51.42
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 4-(2-chloroethyl)pyran-2-one?
The IUPAC name of 4-(2-chloroethyl)pyran-2-one (CID 19781711) is 4-(2-chloroethyl)pyran-2-one.
What is the SMILES notation for 4-(2-chloroethyl)pyran-2-one?
The canonical SMILES for 4-(2-chloroethyl)pyran-2-one is O=c1cc(CCCl)cco1.
What is the InChIKey of 4-(2-chloroethyl)pyran-2-one?
The InChIKey is BSUJLEGWBPPMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO2/c8-3-1-6-2-4-10-7(9)5-6/h2,4-5H,1,3H2.
What are the key properties of 4-(2-chloroethyl)pyran-2-one?
4-(2-chloroethyl)pyran-2-one has a molecular weight of 158.58 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)pyran-2-one is sourced from PubChem (CID 19781711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).