2-cyanoethyl diethyl phosphate

C7H14NO4P — CID 54310763

IUPAC2-cyanoethyl diethyl phosphate
SMILESCCOP(=O)(OCC)OCCC#N
InChIInChI=1S/C7H14NO4P/c1-3-10-13(9,11-4-2)12-7-5-6-8/h3-5,7H2,1-2H3
InChIKeySKSFIMOFUZHKPO-UHFFFAOYSA-N
MW207.17 g/mol
LogP2.10
Rot. Bonds7

About 2-cyanoethyl diethyl phosphate

2-cyanoethyl diethyl phosphate (PubChem CID 54310763) has the molecular formula C7H14NO4P and a molecular weight of 207.17 g/mol. Its IUPAC name is 2-cyanoethyl diethyl phosphate.

Molecular Properties

Compound Name2-cyanoethyl diethyl phosphate
PubChem CID54310763
Molecular FormulaC7H14NO4P
Molecular Weight207.17 g/mol
Exact Mass207.07
IUPAC Name2-cyanoethyl diethyl phosphate
SMILESCCOP(=O)(OCC)OCCC#N
InChIInChI=1S/C7H14NO4P/c1-3-10-13(9,11-4-2)12-7-5-6-8/h3-5,7H2,1-2H3
InChIKeySKSFIMOFUZHKPO-UHFFFAOYSA-N
XLogP2.10
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.17
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyanoethyl dimethyl phosphate
CID 20665266
2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-propoxyethyl phosphate
CID 89373932
but-3-ynyl diethyl phosphate
CID 152673570
2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-(2-hydroxyethoxy)ethyl phosphate
CID 20730228
[(2R,3S)-2-[[2-cyanoethoxy(ethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-cyanoethyl ethyl phosphate
CID 10789220
diethyl 2-methoxyethyl phosphate
CID 547489
5-diethoxyphosphoryloxypentyl diethyl phosphate
CID 23412798
2-ethoxyethyl diethyl phosphate
CID 3052884
sulfur trioxide;triethyl phosphate
CID 86745268
triethyl phosphate;bis(trimethylsilane)
CID 175760856
hexadecakis(oxygen(2-));rhenium;thorium(4+);tetrakis(triethyl phosphate)
CID 139152951
5-diethoxyphosphorylpentanenitrile
CID 54374059

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl diethyl phosphate?
The IUPAC name of 2-cyanoethyl diethyl phosphate (CID 54310763) is 2-cyanoethyl diethyl phosphate.
What is the SMILES notation for 2-cyanoethyl diethyl phosphate?
The canonical SMILES for 2-cyanoethyl diethyl phosphate is CCOP(=O)(OCC)OCCC#N.
What is the InChIKey of 2-cyanoethyl diethyl phosphate?
The InChIKey is SKSFIMOFUZHKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO4P/c1-3-10-13(9,11-4-2)12-7-5-6-8/h3-5,7H2,1-2H3.
What are the key properties of 2-cyanoethyl diethyl phosphate?
2-cyanoethyl diethyl phosphate has a molecular weight of 207.17 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl diethyl phosphate is sourced from PubChem (CID 54310763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).