2-diethoxyphosphorylbutanenitrile

C8H16NO3P — CID 13179404

IUPAC2-diethoxyphosphorylbutanenitrile
SMILESCCOP(=O)(OCC)C(C#N)CC
InChIInChI=1S/C8H16NO3P/c1-4-8(7-9)13(10,11-5-2)12-6-3/h8H,4-6H2,1-3H3
InChIKeyZTGBKXVQAMZVAI-UHFFFAOYSA-N
MW205.19 g/mol
LogP2.55
Rot. Bonds6

About 2-diethoxyphosphorylbutanenitrile

2-diethoxyphosphorylbutanenitrile (PubChem CID 13179404) has the molecular formula C8H16NO3P and a molecular weight of 205.19 g/mol. Its IUPAC name is 2-diethoxyphosphorylbutanenitrile.

Molecular Properties

Compound Name2-diethoxyphosphorylbutanenitrile
PubChem CID13179404
Molecular FormulaC8H16NO3P
Molecular Weight205.19 g/mol
Exact Mass205.09
IUPAC Name2-diethoxyphosphorylbutanenitrile
SMILESCCOP(=O)(OCC)C(C#N)CC
InChIInChI=1S/C8H16NO3P/c1-4-8(7-9)13(10,11-5-2)12-6-3/h8H,4-6H2,1-3H3
InChIKeyZTGBKXVQAMZVAI-UHFFFAOYSA-N
XLogP2.55
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 52.55
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

2-diethoxyphosphoryl-3-methylbutanenitrile
CID 11031342
3-diethoxyphosphorylpentanenitrile
CID 54443220
2-diethoxyphosphoryl-2-(dimethylamino)acetonitrile
CID 12845692
[cyano(diethoxyphosphoryl)methyl]phosphonic acid
CID 87504959
3,3-bis(diethoxyphosphoryl)propanenitrile
CID 15162590
2-cyclopropyl-2-diethoxyphosphorylacetonitrile
CID 90197337
N-[cyano(diethoxyphosphoryl)methyl]formamide
CID 15470141
2-diethoxyphosphorylbutane
CID 2733649
[diethoxyphosphoryl(trimethylsilyl)methyl]-trimethylsilane
CID 13199614
1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane
CID 12536435
2-cyanoethyl diethyl phosphate
CID 54310763
1-[difluoromethyl(ethoxy)phosphoryl]oxyethane
CID 2758305

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphorylbutanenitrile?
The IUPAC name of 2-diethoxyphosphorylbutanenitrile (CID 13179404) is 2-diethoxyphosphorylbutanenitrile.
What is the SMILES notation for 2-diethoxyphosphorylbutanenitrile?
The canonical SMILES for 2-diethoxyphosphorylbutanenitrile is CCOP(=O)(OCC)C(C#N)CC.
What is the InChIKey of 2-diethoxyphosphorylbutanenitrile?
The InChIKey is ZTGBKXVQAMZVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO3P/c1-4-8(7-9)13(10,11-5-2)12-6-3/h8H,4-6H2,1-3H3.
What are the key properties of 2-diethoxyphosphorylbutanenitrile?
2-diethoxyphosphorylbutanenitrile has a molecular weight of 205.19 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphorylbutanenitrile is sourced from PubChem (CID 13179404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).