3-ethyl-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one

C9H13NO2 — CID 20701505

IUPAC3-ethyl-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one
SMILESCCc1c(CO)[nH]cc(C)c1=O
InChIInChI=1S/C9H13NO2/c1-3-7-8(5-11)10-4-6(2)9(7)12/h4,11H,3,5H2,1-2H3,(H,10,12)
InChIKeyAVFNTIOSXIIRBL-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.74
Rot. Bonds2

About 3-ethyl-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one

3-ethyl-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one (PubChem CID 20701505) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-ethyl-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-ethyl-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one
PubChem CID20701505
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-ethyl-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one
SMILESCCc1c(CO)[nH]cc(C)c1=O
InChIInChI=1S/C9H13NO2/c1-3-7-8(5-11)10-4-6(2)9(7)12/h4,11H,3,5H2,1-2H3,(H,10,12)
InChIKeyAVFNTIOSXIIRBL-UHFFFAOYSA-N
XLogP0.74
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one?
The IUPAC name of 3-ethyl-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one (CID 20701505) is 3-ethyl-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one.
What is the SMILES notation for 3-ethyl-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one?
The canonical SMILES for 3-ethyl-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one is CCc1c(CO)[nH]cc(C)c1=O.
What is the InChIKey of 3-ethyl-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one?
The InChIKey is AVFNTIOSXIIRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-7-8(5-11)10-4-6(2)9(7)12/h4,11H,3,5H2,1-2H3,(H,10,12).
What are the key properties of 3-ethyl-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one?
3-ethyl-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one has a molecular weight of 167.21 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one is sourced from PubChem (CID 20701505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).