3-acetyl-1H-pyridin-4-one

C7H7NO2 — CID 12793030

IUPAC3-acetyl-1H-pyridin-4-one
SMILESCC(=O)c1c[nH]ccc1=O
InChIInChI=1S/C7H7NO2/c1-5(9)6-4-8-3-2-7(6)10/h2-4H,1H3,(H,8,10)
InChIKeySQMXUZSEOQCHCH-UHFFFAOYSA-N
MW137.14 g/mol
LogP0.58
Rot. Bonds1

About 3-acetyl-1H-pyridin-4-one

3-acetyl-1H-pyridin-4-one (PubChem CID 12793030) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is 3-acetyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-acetyl-1H-pyridin-4-one
PubChem CID12793030
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name3-acetyl-1H-pyridin-4-one
SMILESCC(=O)c1c[nH]ccc1=O
InChIInChI=1S/C7H7NO2/c1-5(9)6-4-8-3-2-7(6)10/h2-4H,1H3,(H,8,10)
InChIKeySQMXUZSEOQCHCH-UHFFFAOYSA-N
XLogP0.58
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1H-pyridin-4-one?
The IUPAC name of 3-acetyl-1H-pyridin-4-one (CID 12793030) is 3-acetyl-1H-pyridin-4-one.
What is the SMILES notation for 3-acetyl-1H-pyridin-4-one?
The canonical SMILES for 3-acetyl-1H-pyridin-4-one is CC(=O)c1c[nH]ccc1=O.
What is the InChIKey of 3-acetyl-1H-pyridin-4-one?
The InChIKey is SQMXUZSEOQCHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2/c1-5(9)6-4-8-3-2-7(6)10/h2-4H,1H3,(H,8,10).
What are the key properties of 3-acetyl-1H-pyridin-4-one?
3-acetyl-1H-pyridin-4-one has a molecular weight of 137.14 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1H-pyridin-4-one is sourced from PubChem (CID 12793030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).