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

C9H9NO — CID 11147806

IUPAC4-pyridin-3-ylbut-3-yn-2-ol
SMILESCC(O)C#Cc1cccnc1
InChIInChI=1S/C9H9NO/c1-8(11)4-5-9-3-2-6-10-7-9/h2-3,6-8,11H,1H3
InChIKeyQJZZXSSSVBGSGS-UHFFFAOYSA-N
MW147.18 g/mol
LogP0.81
Rot. Bonds

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

4-pyridin-3-ylbut-3-yn-2-ol (PubChem CID 11147806) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 4-pyridin-3-ylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-pyridin-3-ylbut-3-yn-2-ol
PubChem CID11147806
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name4-pyridin-3-ylbut-3-yn-2-ol
SMILESCC(O)C#Cc1cccnc1
InChIInChI=1S/C9H9NO/c1-8(11)4-5-9-3-2-6-10-7-9/h2-3,6-8,11H,1H3
InChIKeyQJZZXSSSVBGSGS-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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Related Compounds

12-pyridin-3-yldodec-11-yn-2-ol
CID 11207673
2-pyridin-3-ylethynylboronic acid
CID 57416299
3-[2-(4-methylphenyl)ethynyl]pyridine
CID 11252533
3-pyridin-3-ylprop-2-ynoic acid;hydrochloride
CID 119081448
3-[2-[4-[4-(2-pyridin-3-ylethynyl)phenyl]phenyl]ethynyl]pyridine
CID 71527861
(2R)-3-pyridin-3-ylbutan-2-ol
CID 57231816
1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone
CID 86068222
(2S)-4-(3-aminophenyl)but-3-yn-2-ol
CID 129391691
(2R)-4-(3-fluorophenyl)but-3-yn-2-ol
CID 173336751
3-[2-(3-methylphenyl)ethynyl]pyridine
CID 67047652
ethane;3-ethynylpyridine
CID 143766952
N-methyl-4-(2-pyridin-3-ylethynyl)aniline
CID 151245112

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-ylbut-3-yn-2-ol?
The IUPAC name of 4-pyridin-3-ylbut-3-yn-2-ol (CID 11147806) is 4-pyridin-3-ylbut-3-yn-2-ol.
What is the SMILES notation for 4-pyridin-3-ylbut-3-yn-2-ol?
The canonical SMILES for 4-pyridin-3-ylbut-3-yn-2-ol is CC(O)C#Cc1cccnc1.
What is the InChIKey of 4-pyridin-3-ylbut-3-yn-2-ol?
The InChIKey is QJZZXSSSVBGSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-8(11)4-5-9-3-2-6-10-7-9/h2-3,6-8,11H,1H3.
What are the key properties of 4-pyridin-3-ylbut-3-yn-2-ol?
4-pyridin-3-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-3-ylbut-3-yn-2-ol is sourced from PubChem (CID 11147806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).