3,5-dichloropyran-4-one

C5H2Cl2O2 — CID 71438259

IUPAC3,5-dichloropyran-4-one
SMILESO=c1c(Cl)cocc1Cl
InChIInChI=1S/C5H2Cl2O2/c6-3-1-9-2-4(7)5(3)8/h1-2H
InChIKeyLABHWKGSOXBHID-UHFFFAOYSA-N
MW164.97 g/mol
LogP1.95
Rot. Bonds

About 3,5-dichloropyran-4-one

3,5-dichloropyran-4-one (PubChem CID 71438259) has the molecular formula C5H2Cl2O2 and a molecular weight of 164.97 g/mol. Its IUPAC name is 3,5-dichloropyran-4-one.

Molecular Properties

Compound Name3,5-dichloropyran-4-one
PubChem CID71438259
Molecular FormulaC5H2Cl2O2
Molecular Weight164.97 g/mol
Exact Mass163.94
IUPAC Name3,5-dichloropyran-4-one
SMILESO=c1c(Cl)cocc1Cl
InChIInChI=1S/C5H2Cl2O2/c6-3-1-9-2-4(7)5(3)8/h1-2H
InChIKeyLABHWKGSOXBHID-UHFFFAOYSA-N
XLogP1.95
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.97
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 20564400
CID 20564400
CID 23245237
CID 23245237
CID 15587946
CID 15587946
CID 23323205
CID 23323205
CID 175494362
CID 175494362
CID 130727880
CID 130727880
CID 133621294
CID 133621294

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloropyran-4-one?
The IUPAC name of 3,5-dichloropyran-4-one (CID 71438259) is 3,5-dichloropyran-4-one.
What is the SMILES notation for 3,5-dichloropyran-4-one?
The canonical SMILES for 3,5-dichloropyran-4-one is O=c1c(Cl)cocc1Cl.
What is the InChIKey of 3,5-dichloropyran-4-one?
The InChIKey is LABHWKGSOXBHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2Cl2O2/c6-3-1-9-2-4(7)5(3)8/h1-2H.
What are the key properties of 3,5-dichloropyran-4-one?
3,5-dichloropyran-4-one has a molecular weight of 164.97 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloropyran-4-one is sourced from PubChem (CID 71438259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).