3,3-bis(diethoxyphosphoryl)propanenitrile

C11H23NO6P2 — CID 15162590

IUPAC3,3-bis(diethoxyphosphoryl)propanenitrile
SMILESCCOP(=O)(OCC)C(CC#N)P(=O)(OCC)OCC
InChIInChI=1S/C11H23NO6P2/c1-5-15-19(13,16-6-2)11(9-10-12)20(14,17-7-3)18-8-4/h11H,5-9H2,1-4H3
InChIKeyXAYOLXWMEAELHD-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.76
Rot. Bonds11

About 3,3-bis(diethoxyphosphoryl)propanenitrile

3,3-bis(diethoxyphosphoryl)propanenitrile (PubChem CID 15162590) has the molecular formula C11H23NO6P2 and a molecular weight of 327.25 g/mol. Its IUPAC name is 3,3-bis(diethoxyphosphoryl)propanenitrile.

Molecular Properties

Compound Name3,3-bis(diethoxyphosphoryl)propanenitrile
PubChem CID15162590
Molecular FormulaC11H23NO6P2
Molecular Weight327.25 g/mol
Exact Mass327.10
IUPAC Name3,3-bis(diethoxyphosphoryl)propanenitrile
SMILESCCOP(=O)(OCC)C(CC#N)P(=O)(OCC)OCC
InChIInChI=1S/C11H23NO6P2/c1-5-15-19(13,16-6-2)11(9-10-12)20(14,17-7-3)18-8-4/h11H,5-9H2,1-4H3
InChIKeyXAYOLXWMEAELHD-UHFFFAOYSA-N
XLogP3.76
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-diethoxyphosphorylpentanenitrile
CID 54443220
2-diethoxyphosphoryl-3-methylbutanenitrile
CID 11031342
2-diethoxyphosphorylbutanenitrile
CID 13179404
1,1,2-tris(diethoxyphosphoryl)ethane
CID 10160299
2-diethoxyphosphoryl-2-(dimethylamino)acetonitrile
CID 12845692
[cyano(diethoxyphosphoryl)methyl]phosphonic acid
CID 87504959
3-[diethoxymethyl(ethoxy)phosphoryl]butanenitrile
CID 14362805
3,3-bis(diethoxyphosphoryl)propanoic acid
CID 19689030
2-cyanoethyl diethyl phosphate
CID 54310763
(3R)-3-(benzylamino)-3-diethoxyphosphorylpropanenitrile
CID 102399088
2-cyclopropyl-2-diethoxyphosphorylacetonitrile
CID 90197337
1-[difluoromethyl(ethoxy)phosphoryl]oxyethane
CID 2758305

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(diethoxyphosphoryl)propanenitrile?
The IUPAC name of 3,3-bis(diethoxyphosphoryl)propanenitrile (CID 15162590) is 3,3-bis(diethoxyphosphoryl)propanenitrile.
What is the SMILES notation for 3,3-bis(diethoxyphosphoryl)propanenitrile?
The canonical SMILES for 3,3-bis(diethoxyphosphoryl)propanenitrile is CCOP(=O)(OCC)C(CC#N)P(=O)(OCC)OCC.
What is the InChIKey of 3,3-bis(diethoxyphosphoryl)propanenitrile?
The InChIKey is XAYOLXWMEAELHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO6P2/c1-5-15-19(13,16-6-2)11(9-10-12)20(14,17-7-3)18-8-4/h11H,5-9H2,1-4H3.
What are the key properties of 3,3-bis(diethoxyphosphoryl)propanenitrile?
3,3-bis(diethoxyphosphoryl)propanenitrile has a molecular weight of 327.25 g/mol, XLogP of 3.76, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(diethoxyphosphoryl)propanenitrile is sourced from PubChem (CID 15162590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).