3-chloropyran-4-one

C5H3ClO2 — CID 23323205

IUPAC3-chloropyran-4-one
SMILESO=c1ccocc1Cl
InChIInChI=1S/C5H3ClO2/c6-4-3-8-2-1-5(4)7/h1-3H
InChIKeyCKMLTNBMTCKDAH-UHFFFAOYSA-N
MW130.53 g/mol
LogP1.29
Rot. Bonds

About 3-chloropyran-4-one

3-chloropyran-4-one (PubChem CID 23323205) has the molecular formula C5H3ClO2 and a molecular weight of 130.53 g/mol. Its IUPAC name is 3-chloropyran-4-one.

Molecular Properties

Compound Name3-chloropyran-4-one
PubChem CID23323205
Molecular FormulaC5H3ClO2
Molecular Weight130.53 g/mol
Exact Mass129.98
IUPAC Name3-chloropyran-4-one
SMILESO=c1ccocc1Cl
InChIInChI=1S/C5H3ClO2/c6-4-3-8-2-1-5(4)7/h1-3H
InChIKeyCKMLTNBMTCKDAH-UHFFFAOYSA-N
XLogP1.29
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.53
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloropyran-4-one?
The IUPAC name of 3-chloropyran-4-one (CID 23323205) is 3-chloropyran-4-one.
What is the SMILES notation for 3-chloropyran-4-one?
The canonical SMILES for 3-chloropyran-4-one is O=c1ccocc1Cl.
What is the InChIKey of 3-chloropyran-4-one?
The InChIKey is CKMLTNBMTCKDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClO2/c6-4-3-8-2-1-5(4)7/h1-3H.
What are the key properties of 3-chloropyran-4-one?
3-chloropyran-4-one has a molecular weight of 130.53 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropyran-4-one is sourced from PubChem (CID 23323205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).