3-diethylphosphorylpentanenitrile

C9H18NOP — CID 141014452

IUPAC3-diethylphosphorylpentanenitrile
SMILESCCC(CC#N)P(=O)(CC)CC
InChIInChI=1S/C9H18NOP/c1-4-9(7-8-10)12(11,5-2)6-3/h9H,4-7H2,1-3H3
InChIKeyQTKMTEWWOWGFEO-UHFFFAOYSA-N
MW187.22 g/mol
LogP3.08
Rot. Bonds5

About 3-diethylphosphorylpentanenitrile

3-diethylphosphorylpentanenitrile (PubChem CID 141014452) has the molecular formula C9H18NOP and a molecular weight of 187.22 g/mol. Its IUPAC name is 3-diethylphosphorylpentanenitrile.

Molecular Properties

Compound Name3-diethylphosphorylpentanenitrile
PubChem CID141014452
Molecular FormulaC9H18NOP
Molecular Weight187.22 g/mol
Exact Mass187.11
IUPAC Name3-diethylphosphorylpentanenitrile
SMILESCCC(CC#N)P(=O)(CC)CC
InChIInChI=1S/C9H18NOP/c1-4-9(7-8-10)12(11,5-2)6-3/h9H,4-7H2,1-3H3
InChIKeyQTKMTEWWOWGFEO-UHFFFAOYSA-N
XLogP3.08
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-diethylphosphorylpentanenitrile?
The IUPAC name of 3-diethylphosphorylpentanenitrile (CID 141014452) is 3-diethylphosphorylpentanenitrile.
What is the SMILES notation for 3-diethylphosphorylpentanenitrile?
The canonical SMILES for 3-diethylphosphorylpentanenitrile is CCC(CC#N)P(=O)(CC)CC.
What is the InChIKey of 3-diethylphosphorylpentanenitrile?
The InChIKey is QTKMTEWWOWGFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NOP/c1-4-9(7-8-10)12(11,5-2)6-3/h9H,4-7H2,1-3H3.
What are the key properties of 3-diethylphosphorylpentanenitrile?
3-diethylphosphorylpentanenitrile has a molecular weight of 187.22 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethylphosphorylpentanenitrile is sourced from PubChem (CID 141014452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).