1-butanoylpyridin-4-one

C9H11NO2 — CID 12624111

IUPAC1-butanoylpyridin-4-one
SMILESCCCC(=O)n1ccc(=O)cc1
InChIInChI=1S/C9H11NO2/c1-2-3-9(12)10-6-4-8(11)5-7-10/h4-7H,2-3H2,1H3
InChIKeyYPURGALFTZNHMK-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.29
Rot. Bonds2

About 1-butanoylpyridin-4-one

1-butanoylpyridin-4-one (PubChem CID 12624111) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 1-butanoylpyridin-4-one.

Molecular Properties

Compound Name1-butanoylpyridin-4-one
PubChem CID12624111
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name1-butanoylpyridin-4-one
SMILESCCCC(=O)n1ccc(=O)cc1
InChIInChI=1S/C9H11NO2/c1-2-3-9(12)10-6-4-8(11)5-7-10/h4-7H,2-3H2,1H3
InChIKeyYPURGALFTZNHMK-UHFFFAOYSA-N
XLogP1.29
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butanoylpyridin-4-one?
The IUPAC name of 1-butanoylpyridin-4-one (CID 12624111) is 1-butanoylpyridin-4-one.
What is the SMILES notation for 1-butanoylpyridin-4-one?
The canonical SMILES for 1-butanoylpyridin-4-one is CCCC(=O)n1ccc(=O)cc1.
What is the InChIKey of 1-butanoylpyridin-4-one?
The InChIKey is YPURGALFTZNHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-3-9(12)10-6-4-8(11)5-7-10/h4-7H,2-3H2,1H3.
What are the key properties of 1-butanoylpyridin-4-one?
1-butanoylpyridin-4-one has a molecular weight of 165.19 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoylpyridin-4-one is sourced from PubChem (CID 12624111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).