3-ethynylpyridine;2-methyl-4-pyridin-3-ylbut-3-yn-2-ol

C17H16N2O — CID 161001235

IUPAC3-ethynylpyridine;2-methyl-4-pyridin-3-ylbut-3-yn-2-ol
SMILESC#Cc1cccnc1.CC(C)(O)C#Cc1cccnc1
InChIInChI=1S/C10H11NO.C7H5N/c1-10(2,12)6-5-9-4-3-7-11-8-9;1-2-7-4-3-5-8-6-7/h3-4,7-8,12H,1-2H3;1,3-6H
InChIKeyTVXFWSSSQPMZTA-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.27
Rot. Bonds

About 3-ethynylpyridine;2-methyl-4-pyridin-3-ylbut-3-yn-2-ol

3-ethynylpyridine;2-methyl-4-pyridin-3-ylbut-3-yn-2-ol (PubChem CID 161001235) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-ethynylpyridine;2-methyl-4-pyridin-3-ylbut-3-yn-2-ol.

Molecular Properties

Compound Name3-ethynylpyridine;2-methyl-4-pyridin-3-ylbut-3-yn-2-ol
PubChem CID161001235
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name3-ethynylpyridine;2-methyl-4-pyridin-3-ylbut-3-yn-2-ol
SMILESC#Cc1cccnc1.CC(C)(O)C#Cc1cccnc1
InChIInChI=1S/C10H11NO.C7H5N/c1-10(2,12)6-5-9-4-3-7-11-8-9;1-2-7-4-3-5-8-6-7/h3-4,7-8,12H,1-2H3;1,3-6H
InChIKeyTVXFWSSSQPMZTA-UHFFFAOYSA-N
XLogP2.27
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-ethynylpyridine;2-methyl-4-pyridin-3-ylbut-3-yn-2-ol?
The IUPAC name of 3-ethynylpyridine;2-methyl-4-pyridin-3-ylbut-3-yn-2-ol (CID 161001235) is 3-ethynylpyridine;2-methyl-4-pyridin-3-ylbut-3-yn-2-ol.
What is the SMILES notation for 3-ethynylpyridine;2-methyl-4-pyridin-3-ylbut-3-yn-2-ol?
The canonical SMILES for 3-ethynylpyridine;2-methyl-4-pyridin-3-ylbut-3-yn-2-ol is C#Cc1cccnc1.CC(C)(O)C#Cc1cccnc1.
What is the InChIKey of 3-ethynylpyridine;2-methyl-4-pyridin-3-ylbut-3-yn-2-ol?
The InChIKey is TVXFWSSSQPMZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C7H5N/c1-10(2,12)6-5-9-4-3-7-11-8-9;1-2-7-4-3-5-8-6-7/h3-4,7-8,12H,1-2H3;1,3-6H.
What are the key properties of 3-ethynylpyridine;2-methyl-4-pyridin-3-ylbut-3-yn-2-ol?
3-ethynylpyridine;2-methyl-4-pyridin-3-ylbut-3-yn-2-ol has a molecular weight of 264.33 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynylpyridine;2-methyl-4-pyridin-3-ylbut-3-yn-2-ol is sourced from PubChem (CID 161001235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).