3-Diethoxyphosphorylpentanenitrile

C9H18NO3P — CID 54443220

IUPAC3-diethoxyphosphorylpentanenitrile
SMILESCCC(CC#N)P(=O)(OCC)OCC
InChIInChI=1S/C9H18NO3P/c1-4-9(7-8-10)14(11,12-5-2)13-6-3/h9H,4-7H2,1-3H3
InChIKeyWPPMZGHCTDNKGA-UHFFFAOYSA-N
MW219.22 g/mol
LogP0.90
Rot. Bonds7

About 3-Diethoxyphosphorylpentanenitrile

3-Diethoxyphosphorylpentanenitrile (PubChem CID 54443220) has the molecular formula C9H18NO3P and a molecular weight of 219.22 g/mol. Its IUPAC name is 3-diethoxyphosphorylpentanenitrile.

Molecular Properties

Compound Name3-Diethoxyphosphorylpentanenitrile
PubChem CID54443220
Molecular FormulaC9H18NO3P
Molecular Weight219.22 g/mol
Exact Mass219.10
IUPAC Name3-diethoxyphosphorylpentanenitrile
SMILESCCC(CC#N)P(=O)(OCC)OCC
InChIInChI=1S/C9H18NO3P/c1-4-9(7-8-10)14(11,12-5-2)13-6-3/h9H,4-7H2,1-3H3
InChIKeyWPPMZGHCTDNKGA-UHFFFAOYSA-N
XLogP0.90
TPSA59.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity236

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diisopropyl (cyanomethyl)phosphonate
CID 88997
Diethyl (2-cyanoethyl)phosphonate
CID 82369
Diethyl (1-cyanoethyl)phosphonate
CID 282103
Phosphinic acid, (2-cyanoethyl)methyl-, ethyl ester
CID 10397098
3,3-Bis(diethoxyphosphoryl)propanenitrile
CID 15162590
2-Diethoxyphosphorylhexanenitrile
CID 20059447
2-Diethoxyphosphorylpentanenitrile
CID 54433170
3-Dibutoxyphosphorylpropanenitrile
CID 224771
3-Dibutoxyphosphoryl-2-methylpropanenitrile
CID 225302
isobutyl P-(2-cyanoethyl)-P-methyl-phosphinate
CID 2304642
Phosphonic acid, (cyanomethyl)-, dibutyl ester
CID 2304643
4-Diethoxyphosphorylbutanenitrile
CID 252687

Frequently Asked Questions

What is the IUPAC name of 3-Diethoxyphosphorylpentanenitrile?
The IUPAC name of 3-Diethoxyphosphorylpentanenitrile (CID 54443220) is 3-diethoxyphosphorylpentanenitrile.
What is the SMILES notation for 3-Diethoxyphosphorylpentanenitrile?
The canonical SMILES for 3-Diethoxyphosphorylpentanenitrile is CCC(CC#N)P(=O)(OCC)OCC.
What is the InChIKey of 3-Diethoxyphosphorylpentanenitrile?
The InChIKey is WPPMZGHCTDNKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO3P/c1-4-9(7-8-10)14(11,12-5-2)13-6-3/h9H,4-7H2,1-3H3.
What are the key properties of 3-Diethoxyphosphorylpentanenitrile?
3-Diethoxyphosphorylpentanenitrile has a molecular weight of 219.22 g/mol, XLogP of 0.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Diethoxyphosphorylpentanenitrile is sourced from PubChem (CID 54443220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).