4-pyridin-2-ylbut-3-yn-2-ol

C9H9NO — CID 3905160

IUPAC4-pyridin-2-ylbut-3-yn-2-ol
SMILESCC(O)C#Cc1ccccn1
InChIInChI=1S/C9H9NO/c1-8(11)5-6-9-4-2-3-7-10-9/h2-4,7-8,11H,1H3
InChIKeyYDCZRHRXMVIFNH-UHFFFAOYSA-N
MW147.18 g/mol
LogP0.81
Rot. Bonds

About 4-pyridin-2-ylbut-3-yn-2-ol

4-pyridin-2-ylbut-3-yn-2-ol (PubChem CID 3905160) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 4-pyridin-2-ylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-pyridin-2-ylbut-3-yn-2-ol
PubChem CID3905160
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name4-pyridin-2-ylbut-3-yn-2-ol
SMILESCC(O)C#Cc1ccccn1
InChIInChI=1S/C9H9NO/c1-8(11)5-6-9-4-2-3-7-10-9/h2-4,7-8,11H,1H3
InChIKeyYDCZRHRXMVIFNH-UHFFFAOYSA-N
XLogP0.81
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-2-ylbut-3-yn-2-ol?
The IUPAC name of 4-pyridin-2-ylbut-3-yn-2-ol (CID 3905160) is 4-pyridin-2-ylbut-3-yn-2-ol.
What is the SMILES notation for 4-pyridin-2-ylbut-3-yn-2-ol?
The canonical SMILES for 4-pyridin-2-ylbut-3-yn-2-ol is CC(O)C#Cc1ccccn1.
What is the InChIKey of 4-pyridin-2-ylbut-3-yn-2-ol?
The InChIKey is YDCZRHRXMVIFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-8(11)5-6-9-4-2-3-7-10-9/h2-4,7-8,11H,1H3.
What are the key properties of 4-pyridin-2-ylbut-3-yn-2-ol?
4-pyridin-2-ylbut-3-yn-2-ol has a molecular weight of 147.18 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-2-ylbut-3-yn-2-ol is sourced from PubChem (CID 3905160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).