pyran-4-one;hydrochloride

C5H5ClO2 — CID 23031760

IUPACpyran-4-one;hydrochloride
SMILESCl.O=c1ccocc1
InChIInChI=1S/C5H4O2.ClH/c6-5-1-3-7-4-2-5;/h1-4H;1H
InChIKeyISBYHBQCTHMIEX-UHFFFAOYSA-N
MW132.55 g/mol
LogP1.06
Rot. Bonds

About pyran-4-one;hydrochloride

pyran-4-one;hydrochloride (PubChem CID 23031760) has the molecular formula C5H5ClO2 and a molecular weight of 132.55 g/mol. Its IUPAC name is pyran-4-one;hydrochloride.

Molecular Properties

Compound Namepyran-4-one;hydrochloride
PubChem CID23031760
Molecular FormulaC5H5ClO2
Molecular Weight132.55 g/mol
Exact Mass132.00
IUPAC Namepyran-4-one;hydrochloride
SMILESCl.O=c1ccocc1
InChIInChI=1S/C5H4O2.ClH/c6-5-1-3-7-4-2-5;/h1-4H;1H
InChIKeyISBYHBQCTHMIEX-UHFFFAOYSA-N
XLogP1.06
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.55
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of pyran-4-one;hydrochloride?
The IUPAC name of pyran-4-one;hydrochloride (CID 23031760) is pyran-4-one;hydrochloride.
What is the SMILES notation for pyran-4-one;hydrochloride?
The canonical SMILES for pyran-4-one;hydrochloride is Cl.O=c1ccocc1.
What is the InChIKey of pyran-4-one;hydrochloride?
The InChIKey is ISBYHBQCTHMIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O2.ClH/c6-5-1-3-7-4-2-5;/h1-4H;1H.
What are the key properties of pyran-4-one;hydrochloride?
pyran-4-one;hydrochloride has a molecular weight of 132.55 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyran-4-one;hydrochloride is sourced from PubChem (CID 23031760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).