2-diethoxyphosphoryl-2-(dimethylamino)acetonitrile

C8H17N2O3P — CID 12845692

IUPAC2-diethoxyphosphoryl-2-(dimethylamino)acetonitrile
SMILESCCOP(=O)(OCC)C(C#N)N(C)C
InChIInChI=1S/C8H17N2O3P/c1-5-12-14(11,13-6-2)8(7-9)10(3)4/h8H,5-6H2,1-4H3
InChIKeyPYPREJMJVYDFAD-UHFFFAOYSA-N
MW220.21 g/mol
LogP1.66
Rot. Bonds6

About 2-diethoxyphosphoryl-2-(dimethylamino)acetonitrile

2-diethoxyphosphoryl-2-(dimethylamino)acetonitrile (PubChem CID 12845692) has the molecular formula C8H17N2O3P and a molecular weight of 220.21 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-2-(dimethylamino)acetonitrile.

Molecular Properties

Compound Name2-diethoxyphosphoryl-2-(dimethylamino)acetonitrile
PubChem CID12845692
Molecular FormulaC8H17N2O3P
Molecular Weight220.21 g/mol
Exact Mass220.10
IUPAC Name2-diethoxyphosphoryl-2-(dimethylamino)acetonitrile
SMILESCCOP(=O)(OCC)C(C#N)N(C)C
InChIInChI=1S/C8H17N2O3P/c1-5-12-14(11,13-6-2)8(7-9)10(3)4/h8H,5-6H2,1-4H3
InChIKeyPYPREJMJVYDFAD-UHFFFAOYSA-N
XLogP1.66
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphoryl-3-methylbutanenitrile
CID 11031342
2-diethoxyphosphorylbutanenitrile
CID 13179404
[cyano(diethoxyphosphoryl)methyl]phosphonic acid
CID 87504959
3,3-bis(diethoxyphosphoryl)propanenitrile
CID 15162590
1-diethoxyphosphoryl-1-methoxy-N,N-dimethylmethanamine
CID 13111732
2-cyclopropyl-2-diethoxyphosphorylacetonitrile
CID 90197337
N-[cyano(diethoxyphosphoryl)methyl]formamide
CID 15470141
3-diethoxyphosphorylpentanenitrile
CID 54443220
azane;[dimethylamino(ethoxy)phosphoryl]formonitrile
CID 175744163
CID 175738104
CID 175738104
1-[difluoromethyl(ethoxy)phosphoryl]oxyethane
CID 2758305
3-diethoxyphosphorylbut-1-ene
CID 13357671

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-2-(dimethylamino)acetonitrile?
The IUPAC name of 2-diethoxyphosphoryl-2-(dimethylamino)acetonitrile (CID 12845692) is 2-diethoxyphosphoryl-2-(dimethylamino)acetonitrile.
What is the SMILES notation for 2-diethoxyphosphoryl-2-(dimethylamino)acetonitrile?
The canonical SMILES for 2-diethoxyphosphoryl-2-(dimethylamino)acetonitrile is CCOP(=O)(OCC)C(C#N)N(C)C.
What is the InChIKey of 2-diethoxyphosphoryl-2-(dimethylamino)acetonitrile?
The InChIKey is PYPREJMJVYDFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2O3P/c1-5-12-14(11,13-6-2)8(7-9)10(3)4/h8H,5-6H2,1-4H3.
What are the key properties of 2-diethoxyphosphoryl-2-(dimethylamino)acetonitrile?
2-diethoxyphosphoryl-2-(dimethylamino)acetonitrile has a molecular weight of 220.21 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-2-(dimethylamino)acetonitrile is sourced from PubChem (CID 12845692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).