2-[diethoxyphosphoryl(pyridin-3-yl)methyl]propanedinitrile

C13H16N3O3P — CID 53310628

IUPAC2-[diethoxyphosphoryl(pyridin-3-yl)methyl]propanedinitrile
SMILESCCOP(=O)(OCC)C(c1cccnc1)C(C#N)C#N
InChIInChI=1S/C13H16N3O3P/c1-3-18-20(17,19-4-2)13(12(8-14)9-15)11-6-5-7-16-10-11/h5-7,10,12-13H,3-4H2,1-2H3
InChIKeyGHMLYNKBQGKHED-UHFFFAOYSA-N
MW293.26 g/mol
LogP3.05
Rot. Bonds7

About 2-[diethoxyphosphoryl(pyridin-3-yl)methyl]propanedinitrile

2-[diethoxyphosphoryl(pyridin-3-yl)methyl]propanedinitrile (PubChem CID 53310628) has the molecular formula C13H16N3O3P and a molecular weight of 293.26 g/mol. Its IUPAC name is 2-[diethoxyphosphoryl(pyridin-3-yl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[diethoxyphosphoryl(pyridin-3-yl)methyl]propanedinitrile
PubChem CID53310628
Molecular FormulaC13H16N3O3P
Molecular Weight293.26 g/mol
Exact Mass293.09
IUPAC Name2-[diethoxyphosphoryl(pyridin-3-yl)methyl]propanedinitrile
SMILESCCOP(=O)(OCC)C(c1cccnc1)C(C#N)C#N
InChIInChI=1S/C13H16N3O3P/c1-3-18-20(17,19-4-2)13(12(8-14)9-15)11-6-5-7-16-10-11/h5-7,10,12-13H,3-4H2,1-2H3
InChIKeyGHMLYNKBQGKHED-UHFFFAOYSA-N
XLogP3.05
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-cyano-2-pyridin-3-ylacetate
CID 86324961
ethyl 4-[(R)-cyano(pyridin-3-yl)methyl]piperidine-1-carboxylate
CID 129362508
4,4-bis(diethoxyphosphoryl)-1-pyridin-3-ylbutan-1-one
CID 10454847
5-amino-1-[(R)-diethoxyphosphoryl(phenyl)methyl]pyrazole-4-carbonitrile
CID 7820175
4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol
CID 87871953
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
4,4-dimethyl-3-oxo-2-pyridin-3-ylhexanenitrile
CID 80523756
2-(methylamino)-2-pyridin-3-ylacetonitrile
CID 43115040
[(1S)-1-pyridin-3-ylethyl]cyanamide
CID 81405112
3-[ethyl(hydroxy)phosphoryl]-2-phenyl-3-pyridin-3-ylpropanoic acid
CID 57212718
4-phenyl-2-pyridin-3-ylhexanenitrile
CID 11658866
(2S,4S)-4-phenyl-2-pyridin-3-ylhexanenitrile
CID 129384028

Frequently Asked Questions

What is the IUPAC name of 2-[diethoxyphosphoryl(pyridin-3-yl)methyl]propanedinitrile?
The IUPAC name of 2-[diethoxyphosphoryl(pyridin-3-yl)methyl]propanedinitrile (CID 53310628) is 2-[diethoxyphosphoryl(pyridin-3-yl)methyl]propanedinitrile.
What is the SMILES notation for 2-[diethoxyphosphoryl(pyridin-3-yl)methyl]propanedinitrile?
The canonical SMILES for 2-[diethoxyphosphoryl(pyridin-3-yl)methyl]propanedinitrile is CCOP(=O)(OCC)C(c1cccnc1)C(C#N)C#N.
What is the InChIKey of 2-[diethoxyphosphoryl(pyridin-3-yl)methyl]propanedinitrile?
The InChIKey is GHMLYNKBQGKHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N3O3P/c1-3-18-20(17,19-4-2)13(12(8-14)9-15)11-6-5-7-16-10-11/h5-7,10,12-13H,3-4H2,1-2H3.
What are the key properties of 2-[diethoxyphosphoryl(pyridin-3-yl)methyl]propanedinitrile?
2-[diethoxyphosphoryl(pyridin-3-yl)methyl]propanedinitrile has a molecular weight of 293.26 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diethoxyphosphoryl(pyridin-3-yl)methyl]propanedinitrile is sourced from PubChem (CID 53310628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).