2-(diethoxyphosphorylmethyl)prop-2-enenitrile

C8H14NO3P — CID 10655750

IUPAC2-(diethoxyphosphorylmethyl)prop-2-enenitrile
SMILESC=C(C#N)CP(=O)(OCC)OCC
InChIInChI=1S/C8H14NO3P/c1-4-11-13(10,12-5-2)7-8(3)6-9/h3-5,7H2,1-2H3
InChIKeyVUPVNROLPYGODV-UHFFFAOYSA-N
MW203.18 g/mol
LogP2.33
Rot. Bonds6

About 2-(diethoxyphosphorylmethyl)prop-2-enenitrile

2-(diethoxyphosphorylmethyl)prop-2-enenitrile (PubChem CID 10655750) has the molecular formula C8H14NO3P and a molecular weight of 203.18 g/mol. Its IUPAC name is 2-(diethoxyphosphorylmethyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(diethoxyphosphorylmethyl)prop-2-enenitrile
PubChem CID10655750
Molecular FormulaC8H14NO3P
Molecular Weight203.18 g/mol
Exact Mass203.07
IUPAC Name2-(diethoxyphosphorylmethyl)prop-2-enenitrile
SMILESC=C(C#N)CP(=O)(OCC)OCC
InChIInChI=1S/C8H14NO3P/c1-4-11-13(10,12-5-2)7-8(3)6-9/h3-5,7H2,1-2H3
InChIKeyVUPVNROLPYGODV-UHFFFAOYSA-N
XLogP2.33
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.18
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[ethoxy(methoxy)phosphoryl]-2-methylprop-1-ene
CID 142703300
4-diethoxyphosphoryl-3-methyl(1,2-13C2)but-2-enenitrile
CID 131667764
(Z)-4-diethoxyphosphoryl-2-fluorobut-2-enenitrile
CID 15099088
ethyl 2-diethoxyphosphorylacetate
CID 10911236
2-diethoxyphosphoryl-N,N-diethylacetamide
CID 13124144
2-diethoxyphosphorylacetyl azide
CID 59835448
1-[ethoxy(methoxymethyl)phosphoryl]oxyethane
CID 11658394
2,3-bis(diethoxyphosphoryl)buta-1,3-diene
CID 23364349
sodium diethoxyphosphorylmethanol
CID 22274944
(3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one
CID 11481490
1-diethoxyphosphoryl-3-ethoxypropan-2-one
CID 23262182
5-diethoxyphosphorylpentanenitrile
CID 54374059

Frequently Asked Questions

What is the IUPAC name of 2-(diethoxyphosphorylmethyl)prop-2-enenitrile?
The IUPAC name of 2-(diethoxyphosphorylmethyl)prop-2-enenitrile (CID 10655750) is 2-(diethoxyphosphorylmethyl)prop-2-enenitrile.
What is the SMILES notation for 2-(diethoxyphosphorylmethyl)prop-2-enenitrile?
The canonical SMILES for 2-(diethoxyphosphorylmethyl)prop-2-enenitrile is C=C(C#N)CP(=O)(OCC)OCC.
What is the InChIKey of 2-(diethoxyphosphorylmethyl)prop-2-enenitrile?
The InChIKey is VUPVNROLPYGODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14NO3P/c1-4-11-13(10,12-5-2)7-8(3)6-9/h3-5,7H2,1-2H3.
What are the key properties of 2-(diethoxyphosphorylmethyl)prop-2-enenitrile?
2-(diethoxyphosphorylmethyl)prop-2-enenitrile has a molecular weight of 203.18 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxyphosphorylmethyl)prop-2-enenitrile is sourced from PubChem (CID 10655750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).