4,4-bis(diethoxyphosphoryl)heptanedinitrile

C15H28N2O6P2 — CID 15811799

IUPAC4,4-bis(diethoxyphosphoryl)heptanedinitrile
SMILESCCOP(=O)(OCC)C(CCC#N)(CCC#N)P(=O)(OCC)OCC
InChIInChI=1S/C15H28N2O6P2/c1-5-20-24(18,21-6-2)15(11-9-13-16,12-10-14-17)25(19,22-7-3)23-8-4/h5-12H2,1-4H3
InChIKeyFXPNVQJCJIRBRP-UHFFFAOYSA-N
MW394.35 g/mol
LogP4.82
Rot. Bonds14

About 4,4-bis(diethoxyphosphoryl)heptanedinitrile

4,4-bis(diethoxyphosphoryl)heptanedinitrile (PubChem CID 15811799) has the molecular formula C15H28N2O6P2 and a molecular weight of 394.35 g/mol. Its IUPAC name is 4,4-bis(diethoxyphosphoryl)heptanedinitrile.

Molecular Properties

Compound Name4,4-bis(diethoxyphosphoryl)heptanedinitrile
PubChem CID15811799
Molecular FormulaC15H28N2O6P2
Molecular Weight394.35 g/mol
Exact Mass394.14
IUPAC Name4,4-bis(diethoxyphosphoryl)heptanedinitrile
SMILESCCOP(=O)(OCC)C(CCC#N)(CCC#N)P(=O)(OCC)OCC
InChIInChI=1S/C15H28N2O6P2/c1-5-20-24(18,21-6-2)15(11-9-13-16,12-10-14-17)25(19,22-7-3)23-8-4/h5-12H2,1-4H3
InChIKeyFXPNVQJCJIRBRP-UHFFFAOYSA-N
XLogP4.82
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-cyanoethyl diethyl phosphate
CID 54310763
2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile
CID 134872139
sodium 2-cyanoethyl(ethoxy)phosphinate
CID 110190928
5-diethoxyphosphorylpentanenitrile
CID 54374059
2-diethoxyphosphoryl-2-(2-methylsulfanylethyl)propanedinitrile
CID 139831281
4-diethoxyphosphorylsulfanylbutanenitrile
CID 102373246
diethyl 3,3-bis(diethoxyphosphoryl)heptanedioate
CID 20537346
diethoxyphosphorylformonitrile;methanediimine;hydrochloride
CID 155345866
2-diethylphosphoryloxyacetonitrile
CID 175001568
2-diethoxyphosphoryl-4,4,4-trifluoro-2-methyl-3-oxobutanenitrile
CID 100960610
2-diethoxyphosphorylbutanenitrile
CID 13179404
potassium cyanomethyl(ethoxy)phosphinate
CID 134863718

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(diethoxyphosphoryl)heptanedinitrile?
The IUPAC name of 4,4-bis(diethoxyphosphoryl)heptanedinitrile (CID 15811799) is 4,4-bis(diethoxyphosphoryl)heptanedinitrile.
What is the SMILES notation for 4,4-bis(diethoxyphosphoryl)heptanedinitrile?
The canonical SMILES for 4,4-bis(diethoxyphosphoryl)heptanedinitrile is CCOP(=O)(OCC)C(CCC#N)(CCC#N)P(=O)(OCC)OCC.
What is the InChIKey of 4,4-bis(diethoxyphosphoryl)heptanedinitrile?
The InChIKey is FXPNVQJCJIRBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O6P2/c1-5-20-24(18,21-6-2)15(11-9-13-16,12-10-14-17)25(19,22-7-3)23-8-4/h5-12H2,1-4H3.
What are the key properties of 4,4-bis(diethoxyphosphoryl)heptanedinitrile?
4,4-bis(diethoxyphosphoryl)heptanedinitrile has a molecular weight of 394.35 g/mol, XLogP of 4.82, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(diethoxyphosphoryl)heptanedinitrile is sourced from PubChem (CID 15811799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).