4-hydroxy-4-pyridin-4-ylbutan-2-one

C9H11NO2 — CID 2817520

IUPAC4-hydroxy-4-pyridin-4-ylbutan-2-one
SMILESCC(=O)CC(O)c1ccncc1
InChIInChI=1S/C9H11NO2/c1-7(11)6-9(12)8-2-4-10-5-3-8/h2-5,9,12H,6H2,1H3
InChIKeyTVUXQVOEAFYAJC-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.09
Rot. Bonds3

About 4-hydroxy-4-pyridin-4-ylbutan-2-one

4-hydroxy-4-pyridin-4-ylbutan-2-one (PubChem CID 2817520) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 4-hydroxy-4-pyridin-4-ylbutan-2-one.

Molecular Properties

Compound Name4-hydroxy-4-pyridin-4-ylbutan-2-one
PubChem CID2817520
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name4-hydroxy-4-pyridin-4-ylbutan-2-one
SMILESCC(=O)CC(O)c1ccncc1
InChIInChI=1S/C9H11NO2/c1-7(11)6-9(12)8-2-4-10-5-3-8/h2-5,9,12H,6H2,1H3
InChIKeyTVUXQVOEAFYAJC-UHFFFAOYSA-N
XLogP1.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-pyridin-4-ylbutan-2-one?
The IUPAC name of 4-hydroxy-4-pyridin-4-ylbutan-2-one (CID 2817520) is 4-hydroxy-4-pyridin-4-ylbutan-2-one.
What is the SMILES notation for 4-hydroxy-4-pyridin-4-ylbutan-2-one?
The canonical SMILES for 4-hydroxy-4-pyridin-4-ylbutan-2-one is CC(=O)CC(O)c1ccncc1.
What is the InChIKey of 4-hydroxy-4-pyridin-4-ylbutan-2-one?
The InChIKey is TVUXQVOEAFYAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-7(11)6-9(12)8-2-4-10-5-3-8/h2-5,9,12H,6H2,1H3.
What are the key properties of 4-hydroxy-4-pyridin-4-ylbutan-2-one?
4-hydroxy-4-pyridin-4-ylbutan-2-one has a molecular weight of 165.19 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-pyridin-4-ylbutan-2-one is sourced from PubChem (CID 2817520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).