3-(2-diethoxyphosphorylethynyl)pyridine

C11H14NO3P — CID 11107433

IUPAC3-(2-diethoxyphosphorylethynyl)pyridine
SMILESCCOP(=O)(C#Cc1cccnc1)OCC
InChIInChI=1S/C11H14NO3P/c1-3-14-16(13,15-4-2)9-7-11-6-5-8-12-10-11/h5-6,8,10H,3-4H2,1-2H3
InChIKeyWGSJIYGIKVGWIJ-UHFFFAOYSA-N
MW239.21 g/mol
LogP2.66
Rot. Bonds4

About 3-(2-diethoxyphosphorylethynyl)pyridine

3-(2-diethoxyphosphorylethynyl)pyridine (PubChem CID 11107433) has the molecular formula C11H14NO3P and a molecular weight of 239.21 g/mol. Its IUPAC name is 3-(2-diethoxyphosphorylethynyl)pyridine.

Molecular Properties

Compound Name3-(2-diethoxyphosphorylethynyl)pyridine
PubChem CID11107433
Molecular FormulaC11H14NO3P
Molecular Weight239.21 g/mol
Exact Mass239.07
IUPAC Name3-(2-diethoxyphosphorylethynyl)pyridine
SMILESCCOP(=O)(C#Cc1cccnc1)OCC
InChIInChI=1S/C11H14NO3P/c1-3-14-16(13,15-4-2)9-7-11-6-5-8-12-10-11/h5-6,8,10H,3-4H2,1-2H3
InChIKeyWGSJIYGIKVGWIJ-UHFFFAOYSA-N
XLogP2.66
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.21
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-diethoxyphosphorylethynyl)-3-methylbenzene
CID 102337418
2-dibutoxyphosphorylethynylbenzene
CID 10541814
diethyl 3-(2-pyridin-3-ylethynyl)-1H-pyrrole-2,4-dicarboxylate
CID 156784115
3-[2-(4-methylphenyl)ethynyl]pyridine
CID 11252533
3-pyridin-3-ylprop-2-ynoic acid;hydrochloride
CID 119081448
2-[diethoxyphosphoryl(pyridin-3-yl)methyl]propanedinitrile
CID 53310628
ethyl 2-(2-pyridin-3-ylethynyl)-1,3-oxazole-5-carboxylate
CID 162391910
3-[2-[4-[4-(2-pyridin-3-ylethynyl)phenyl]phenyl]ethynyl]pyridine
CID 71527861
4,4-bis(diethoxyphosphoryl)-1-pyridin-3-ylbutan-1-one
CID 10454847
12-pyridin-3-yldodec-11-yn-2-ol
CID 11207673
N-methyl-N-propyl-3-pyridin-3-ylprop-2-yn-1-amine
CID 10631478
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469

Frequently Asked Questions

What is the IUPAC name of 3-(2-diethoxyphosphorylethynyl)pyridine?
The IUPAC name of 3-(2-diethoxyphosphorylethynyl)pyridine (CID 11107433) is 3-(2-diethoxyphosphorylethynyl)pyridine.
What is the SMILES notation for 3-(2-diethoxyphosphorylethynyl)pyridine?
The canonical SMILES for 3-(2-diethoxyphosphorylethynyl)pyridine is CCOP(=O)(C#Cc1cccnc1)OCC.
What is the InChIKey of 3-(2-diethoxyphosphorylethynyl)pyridine?
The InChIKey is WGSJIYGIKVGWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14NO3P/c1-3-14-16(13,15-4-2)9-7-11-6-5-8-12-10-11/h5-6,8,10H,3-4H2,1-2H3.
What are the key properties of 3-(2-diethoxyphosphorylethynyl)pyridine?
3-(2-diethoxyphosphorylethynyl)pyridine has a molecular weight of 239.21 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-diethoxyphosphorylethynyl)pyridine is sourced from PubChem (CID 11107433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).