1-(3-hydroxybutyl)pyridin-4-one

C9H13NO2 — CID 62880517

IUPAC1-(3-hydroxybutyl)pyridin-4-one
SMILESCC(O)CCn1ccc(=O)cc1
InChIInChI=1S/C9H13NO2/c1-8(11)2-5-10-6-3-9(12)4-7-10/h3-4,6-8,11H,2,5H2,1H3
InChIKeyDNSPPHOEBQUENN-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.62
Rot. Bonds3

About 1-(3-hydroxybutyl)pyridin-4-one

1-(3-hydroxybutyl)pyridin-4-one (PubChem CID 62880517) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)pyridin-4-one.

Molecular Properties

Compound Name1-(3-hydroxybutyl)pyridin-4-one
PubChem CID62880517
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-(3-hydroxybutyl)pyridin-4-one
SMILESCC(O)CCn1ccc(=O)cc1
InChIInChI=1S/C9H13NO2/c1-8(11)2-5-10-6-3-9(12)4-7-10/h3-4,6-8,11H,2,5H2,1H3
InChIKeyDNSPPHOEBQUENN-UHFFFAOYSA-N
XLogP0.62
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutyl)pyridin-4-one?
The IUPAC name of 1-(3-hydroxybutyl)pyridin-4-one (CID 62880517) is 1-(3-hydroxybutyl)pyridin-4-one.
What is the SMILES notation for 1-(3-hydroxybutyl)pyridin-4-one?
The canonical SMILES for 1-(3-hydroxybutyl)pyridin-4-one is CC(O)CCn1ccc(=O)cc1.
What is the InChIKey of 1-(3-hydroxybutyl)pyridin-4-one?
The InChIKey is DNSPPHOEBQUENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-8(11)2-5-10-6-3-9(12)4-7-10/h3-4,6-8,11H,2,5H2,1H3.
What are the key properties of 1-(3-hydroxybutyl)pyridin-4-one?
1-(3-hydroxybutyl)pyridin-4-one has a molecular weight of 167.21 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutyl)pyridin-4-one is sourced from PubChem (CID 62880517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).