2-diethoxyphosphorylpentanenitrile

C9H18NO3P — CID 54433170

IUPAC2-diethoxyphosphorylpentanenitrile
SMILESCCCC(C#N)P(=O)(OCC)OCC
InChIInChI=1S/C9H18NO3P/c1-4-7-9(8-10)14(11,12-5-2)13-6-3/h9H,4-7H2,1-3H3
InChIKeyWIXQSFOSFNBTHS-UHFFFAOYSA-N
MW219.22 g/mol
LogP2.94
Rot. Bonds7

About 2-diethoxyphosphorylpentanenitrile

2-diethoxyphosphorylpentanenitrile (PubChem CID 54433170) has the molecular formula C9H18NO3P and a molecular weight of 219.22 g/mol. Its IUPAC name is 2-diethoxyphosphorylpentanenitrile.

Molecular Properties

Compound Name2-diethoxyphosphorylpentanenitrile
PubChem CID54433170
Molecular FormulaC9H18NO3P
Molecular Weight219.22 g/mol
Exact Mass219.10
IUPAC Name2-diethoxyphosphorylpentanenitrile
SMILESCCCC(C#N)P(=O)(OCC)OCC
InChIInChI=1S/C9H18NO3P/c1-4-7-9(8-10)14(11,12-5-2)13-6-3/h9H,4-7H2,1-3H3
InChIKeyWIXQSFOSFNBTHS-UHFFFAOYSA-N
XLogP2.94
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-diethoxyphosphorylpentanenitrile?
The IUPAC name of 2-diethoxyphosphorylpentanenitrile (CID 54433170) is 2-diethoxyphosphorylpentanenitrile.
What is the SMILES notation for 2-diethoxyphosphorylpentanenitrile?
The canonical SMILES for 2-diethoxyphosphorylpentanenitrile is CCCC(C#N)P(=O)(OCC)OCC.
What is the InChIKey of 2-diethoxyphosphorylpentanenitrile?
The InChIKey is WIXQSFOSFNBTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO3P/c1-4-7-9(8-10)14(11,12-5-2)13-6-3/h9H,4-7H2,1-3H3.
What are the key properties of 2-diethoxyphosphorylpentanenitrile?
2-diethoxyphosphorylpentanenitrile has a molecular weight of 219.22 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphorylpentanenitrile is sourced from PubChem (CID 54433170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).