3-hydroxy-3-pyridin-3-ylbutan-2-one

C9H11NO2 — CID 4912937

IUPAC3-hydroxy-3-pyridin-3-ylbutan-2-one
SMILESCC(=O)C(C)(O)c1cccnc1
InChIInChI=1S/C9H11NO2/c1-7(11)9(2,12)8-4-3-5-10-6-8/h3-6,12H,1-2H3
InChIKeyBBHFQKRWDDXEHN-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.88
Rot. Bonds2

About 3-hydroxy-3-pyridin-3-ylbutan-2-one

3-hydroxy-3-pyridin-3-ylbutan-2-one (PubChem CID 4912937) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 3-hydroxy-3-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name3-hydroxy-3-pyridin-3-ylbutan-2-one
PubChem CID4912937
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name3-hydroxy-3-pyridin-3-ylbutan-2-one
SMILESCC(=O)C(C)(O)c1cccnc1
InChIInChI=1S/C9H11NO2/c1-7(11)9(2,12)8-4-3-5-10-6-8/h3-6,12H,1-2H3
InChIKeyBBHFQKRWDDXEHN-UHFFFAOYSA-N
XLogP0.88
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-hydroxy-3-pyridin-3-ylbutan-2-one
CID 7200717
tripyridin-3-ylmethanol
CID 177395677
2-hydroxy-1-piperazin-1-yl-2-pyridin-3-ylpropan-1-one
CID 82510529
(2R)-1,1,1-trifluoro-2-pyridin-3-ylpropan-2-ol
CID 7053126
2,4-dimethyl-4-pyridin-3-ylpentan-2-ol
CID 145044151
3-methyl-2-pyridin-3-ylbutan-2-ol
CID 58641587
1,1,1-trifluoro-2-pyridin-3-ylpropan-2-ol
CID 2748409
(2S)-2-amino-2-pyridin-3-ylpropanoic acid;hydrochloride
CID 71485674
methyl 2-methyl-2-pyridin-3-ylpropanoate
CID 54537815
1-fluoro-2-pyridin-3-ylpropan-2-ol
CID 89407695
2-pyridin-3-ylpropane-2-sulfinic acid
CID 174709525
2-methyl-2-pyridin-3-yl-1-pyridin-4-ylpropan-1-one
CID 169443574

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-pyridin-3-ylbutan-2-one?
The IUPAC name of 3-hydroxy-3-pyridin-3-ylbutan-2-one (CID 4912937) is 3-hydroxy-3-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 3-hydroxy-3-pyridin-3-ylbutan-2-one?
The canonical SMILES for 3-hydroxy-3-pyridin-3-ylbutan-2-one is CC(=O)C(C)(O)c1cccnc1.
What is the InChIKey of 3-hydroxy-3-pyridin-3-ylbutan-2-one?
The InChIKey is BBHFQKRWDDXEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-7(11)9(2,12)8-4-3-5-10-6-8/h3-6,12H,1-2H3.
What are the key properties of 3-hydroxy-3-pyridin-3-ylbutan-2-one?
3-hydroxy-3-pyridin-3-ylbutan-2-one has a molecular weight of 165.19 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 4912937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).