5-butoxy-3H-pyridin-4-one

C9H13NO2 — CID 21320059

IUPAC5-butoxy-3H-pyridin-4-one
SMILESCCCCOC1=CN=CCC1=O
InChIInChI=1S/C9H13NO2/c1-2-3-6-12-9-7-10-5-4-8(9)11/h5,7H,2-4,6H2,1H3
InChIKeyHQQKDDUBPJODBA-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.69
Rot. Bonds4

About 5-butoxy-3H-pyridin-4-one

5-butoxy-3H-pyridin-4-one (PubChem CID 21320059) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 5-butoxy-3H-pyridin-4-one.

Molecular Properties

Compound Name5-butoxy-3H-pyridin-4-one
PubChem CID21320059
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name5-butoxy-3H-pyridin-4-one
SMILESCCCCOC1=CN=CCC1=O
InChIInChI=1S/C9H13NO2/c1-2-3-6-12-9-7-10-5-4-8(9)11/h5,7H,2-4,6H2,1H3
InChIKeyHQQKDDUBPJODBA-UHFFFAOYSA-N
XLogP1.69
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-3H-pyridin-4-one?
The IUPAC name of 5-butoxy-3H-pyridin-4-one (CID 21320059) is 5-butoxy-3H-pyridin-4-one.
What is the SMILES notation for 5-butoxy-3H-pyridin-4-one?
The canonical SMILES for 5-butoxy-3H-pyridin-4-one is CCCCOC1=CN=CCC1=O.
What is the InChIKey of 5-butoxy-3H-pyridin-4-one?
The InChIKey is HQQKDDUBPJODBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-3-6-12-9-7-10-5-4-8(9)11/h5,7H,2-4,6H2,1H3.
What are the key properties of 5-butoxy-3H-pyridin-4-one?
5-butoxy-3H-pyridin-4-one has a molecular weight of 167.21 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-3H-pyridin-4-one is sourced from PubChem (CID 21320059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).