2-diethylphosphoryloxyacetonitrile

C6H12NO2P — CID 175001568

IUPAC2-diethylphosphoryloxyacetonitrile
SMILESCCP(=O)(CC)OCC#N
InChIInChI=1S/C6H12NO2P/c1-3-10(8,4-2)9-6-5-7/h3-4,6H2,1-2H3
InChIKeyKWLPOSFECIJSAW-UHFFFAOYSA-N
MW161.14 g/mol
LogP1.84
Rot. Bonds4

About 2-diethylphosphoryloxyacetonitrile

2-diethylphosphoryloxyacetonitrile (PubChem CID 175001568) has the molecular formula C6H12NO2P and a molecular weight of 161.14 g/mol. Its IUPAC name is 2-diethylphosphoryloxyacetonitrile.

Molecular Properties

Compound Name2-diethylphosphoryloxyacetonitrile
PubChem CID175001568
Molecular FormulaC6H12NO2P
Molecular Weight161.14 g/mol
Exact Mass161.06
IUPAC Name2-diethylphosphoryloxyacetonitrile
SMILESCCP(=O)(CC)OCC#N
InChIInChI=1S/C6H12NO2P/c1-3-10(8,4-2)9-6-5-7/h3-4,6H2,1-2H3
InChIKeyKWLPOSFECIJSAW-UHFFFAOYSA-N
XLogP1.84
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.14
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-diethylphosphoryloxyacetonitrile?
The IUPAC name of 2-diethylphosphoryloxyacetonitrile (CID 175001568) is 2-diethylphosphoryloxyacetonitrile.
What is the SMILES notation for 2-diethylphosphoryloxyacetonitrile?
The canonical SMILES for 2-diethylphosphoryloxyacetonitrile is CCP(=O)(CC)OCC#N.
What is the InChIKey of 2-diethylphosphoryloxyacetonitrile?
The InChIKey is KWLPOSFECIJSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NO2P/c1-3-10(8,4-2)9-6-5-7/h3-4,6H2,1-2H3.
What are the key properties of 2-diethylphosphoryloxyacetonitrile?
2-diethylphosphoryloxyacetonitrile has a molecular weight of 161.14 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethylphosphoryloxyacetonitrile is sourced from PubChem (CID 175001568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).