3-butoxy-1H-pyridin-2-one

C9H13NO2 — CID 82056020

IUPAC3-butoxy-1H-pyridin-2-one
SMILESCCCCOc1ccc[nH]c1=O
InChIInChI=1S/C9H13NO2/c1-2-3-7-12-8-5-4-6-10-9(8)11/h4-6H,2-3,7H2,1H3,(H,10,11)
InChIKeyAUAPVECHJQRNHA-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.55
Rot. Bonds4

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

3-butoxy-1H-pyridin-2-one (PubChem CID 82056020) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-butoxy-1H-pyridin-2-one.

Molecular Properties

Compound Name3-butoxy-1H-pyridin-2-one
PubChem CID82056020
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-butoxy-1H-pyridin-2-one
SMILESCCCCOc1ccc[nH]c1=O
InChIInChI=1S/C9H13NO2/c1-2-3-7-12-8-5-4-6-10-9(8)11/h4-6H,2-3,7H2,1H3,(H,10,11)
InChIKeyAUAPVECHJQRNHA-UHFFFAOYSA-N
XLogP1.55
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-butoxy-1H-pyridin-2-one?
The IUPAC name of 3-butoxy-1H-pyridin-2-one (CID 82056020) is 3-butoxy-1H-pyridin-2-one.
What is the SMILES notation for 3-butoxy-1H-pyridin-2-one?
The canonical SMILES for 3-butoxy-1H-pyridin-2-one is CCCCOc1ccc[nH]c1=O.
What is the InChIKey of 3-butoxy-1H-pyridin-2-one?
The InChIKey is AUAPVECHJQRNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-3-7-12-8-5-4-6-10-9(8)11/h4-6H,2-3,7H2,1H3,(H,10,11).
What are the key properties of 3-butoxy-1H-pyridin-2-one?
3-butoxy-1H-pyridin-2-one has a molecular weight of 167.21 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1H-pyridin-2-one is sourced from PubChem (CID 82056020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).