3-hexyl-1H-pyridin-2-one

C11H17NO — CID 18760458

IUPAC3-hexyl-1H-pyridin-2-one
SMILESCCCCCCc1ccc[nH]c1=O
InChIInChI=1S/C11H17NO/c1-2-3-4-5-7-10-8-6-9-12-11(10)13/h6,8-9H,2-5,7H2,1H3,(H,12,13)
InChIKeyHWDSLXQDXOEFIO-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.50
Rot. Bonds5

About 3-hexyl-1H-pyridin-2-one

3-hexyl-1H-pyridin-2-one (PubChem CID 18760458) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-hexyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-hexyl-1H-pyridin-2-one
PubChem CID18760458
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name3-hexyl-1H-pyridin-2-one
SMILESCCCCCCc1ccc[nH]c1=O
InChIInChI=1S/C11H17NO/c1-2-3-4-5-7-10-8-6-9-12-11(10)13/h6,8-9H,2-5,7H2,1H3,(H,12,13)
InChIKeyHWDSLXQDXOEFIO-UHFFFAOYSA-N
XLogP2.50
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-hexyl-1H-pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-1H-pyridin-2-one?
The IUPAC name of 3-hexyl-1H-pyridin-2-one (CID 18760458) is 3-hexyl-1H-pyridin-2-one.
What is the SMILES notation for 3-hexyl-1H-pyridin-2-one?
The canonical SMILES for 3-hexyl-1H-pyridin-2-one is CCCCCCc1ccc[nH]c1=O.
What is the InChIKey of 3-hexyl-1H-pyridin-2-one?
The InChIKey is HWDSLXQDXOEFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-2-3-4-5-7-10-8-6-9-12-11(10)13/h6,8-9H,2-5,7H2,1H3,(H,12,13).
What are the key properties of 3-hexyl-1H-pyridin-2-one?
3-hexyl-1H-pyridin-2-one has a molecular weight of 179.26 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1H-pyridin-2-one is sourced from PubChem (CID 18760458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).