1-[2-(hydroxymethyl)butyl]pyridin-4-one

C10H15NO2 — CID 70376754

IUPAC1-[2-(hydroxymethyl)butyl]pyridin-4-one
SMILESCCC(CO)Cn1ccc(=O)cc1
InChIInChI=1S/C10H15NO2/c1-2-9(8-12)7-11-5-3-10(13)4-6-11/h3-6,9,12H,2,7-8H2,1H3
InChIKeyAAYZVUPLBALWHL-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.87
Rot. Bonds4

About 1-[2-(hydroxymethyl)butyl]pyridin-4-one

1-[2-(hydroxymethyl)butyl]pyridin-4-one (PubChem CID 70376754) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)butyl]pyridin-4-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)butyl]pyridin-4-one
PubChem CID70376754
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name1-[2-(hydroxymethyl)butyl]pyridin-4-one
SMILESCCC(CO)Cn1ccc(=O)cc1
InChIInChI=1S/C10H15NO2/c1-2-9(8-12)7-11-5-3-10(13)4-6-11/h3-6,9,12H,2,7-8H2,1H3
InChIKeyAAYZVUPLBALWHL-UHFFFAOYSA-N
XLogP0.87
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)butyl]pyridin-4-one?
The IUPAC name of 1-[2-(hydroxymethyl)butyl]pyridin-4-one (CID 70376754) is 1-[2-(hydroxymethyl)butyl]pyridin-4-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)butyl]pyridin-4-one?
The canonical SMILES for 1-[2-(hydroxymethyl)butyl]pyridin-4-one is CCC(CO)Cn1ccc(=O)cc1.
What is the InChIKey of 1-[2-(hydroxymethyl)butyl]pyridin-4-one?
The InChIKey is AAYZVUPLBALWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-9(8-12)7-11-5-3-10(13)4-6-11/h3-6,9,12H,2,7-8H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)butyl]pyridin-4-one?
1-[2-(hydroxymethyl)butyl]pyridin-4-one has a molecular weight of 181.24 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)butyl]pyridin-4-one is sourced from PubChem (CID 70376754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).