2-cyanoethyl dimethyl phosphate

C5H10NO4P — CID 20665266

IUPAC2-cyanoethyl dimethyl phosphate
SMILESCOP(=O)(OC)OCCC#N
InChIInChI=1S/C5H10NO4P/c1-8-11(7,9-2)10-5-3-4-6/h3,5H2,1-2H3
InChIKeyOWPITQXATVJWKR-UHFFFAOYSA-N
MW179.11 g/mol
LogP1.32
Rot. Bonds5

About 2-cyanoethyl dimethyl phosphate

2-cyanoethyl dimethyl phosphate (PubChem CID 20665266) has the molecular formula C5H10NO4P and a molecular weight of 179.11 g/mol. Its IUPAC name is 2-cyanoethyl dimethyl phosphate.

Molecular Properties

Compound Name2-cyanoethyl dimethyl phosphate
PubChem CID20665266
Molecular FormulaC5H10NO4P
Molecular Weight179.11 g/mol
Exact Mass179.03
IUPAC Name2-cyanoethyl dimethyl phosphate
SMILESCOP(=O)(OC)OCCC#N
InChIInChI=1S/C5H10NO4P/c1-8-11(7,9-2)10-5-3-4-6/h3,5H2,1-2H3
InChIKeyOWPITQXATVJWKR-UHFFFAOYSA-N
XLogP1.32
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.11
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyanoethyl diethyl phosphate
CID 54310763
3-methoxypropanenitrile
CID 161061289
ethane;3-methoxypropanenitrile
CID 142187534
3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile
CID 11346724
2-[2-(2-methoxyethoxy)ethoxy]ethyl dimethyl phosphate
CID 140898366
2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-propoxyethyl phosphate
CID 89373932
3-bromopropyl dimethyl phosphate
CID 156628564
dimethyl 3-sulfanylpropyl phosphate
CID 88756184
bis(2-cyanoethyl) [7-hydroxy-3-[methoxy(propoxy)phosphoryl]oxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-11-yl] phosphate
CID 146281479
2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-(2-hydroxyethoxy)ethyl phosphate
CID 20730228
dimethyl 3-(trimethyl-λ4-sulfanyl)propyl phosphate
CID 146177362
3-dimethoxyphosphorylsulfanylpropanenitrile
CID 23553412

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl dimethyl phosphate?
The IUPAC name of 2-cyanoethyl dimethyl phosphate (CID 20665266) is 2-cyanoethyl dimethyl phosphate.
What is the SMILES notation for 2-cyanoethyl dimethyl phosphate?
The canonical SMILES for 2-cyanoethyl dimethyl phosphate is COP(=O)(OC)OCCC#N.
What is the InChIKey of 2-cyanoethyl dimethyl phosphate?
The InChIKey is OWPITQXATVJWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10NO4P/c1-8-11(7,9-2)10-5-3-4-6/h3,5H2,1-2H3.
What are the key properties of 2-cyanoethyl dimethyl phosphate?
2-cyanoethyl dimethyl phosphate has a molecular weight of 179.11 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl dimethyl phosphate is sourced from PubChem (CID 20665266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).