2-[dimethoxyphosphoryl(phenyl)methyl]-2-prop-2-enylpropanedinitrile

C15H17N2O3P — CID 71615369

IUPAC2-[dimethoxyphosphoryl(phenyl)methyl]-2-prop-2-enylpropanedinitrile
SMILESC=CCC(C#N)(C#N)C(c1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C15H17N2O3P/c1-4-10-15(11-16,12-17)14(21(18,19-2)20-3)13-8-6-5-7-9-13/h4-9,14H,1,10H2,2-3H3
InChIKeyLTPFWGNBEOAFRZ-UHFFFAOYSA-N
MW304.29 g/mol
LogP3.82
Rot. Bonds7

About 2-[dimethoxyphosphoryl(phenyl)methyl]-2-prop-2-enylpropanedinitrile

2-[dimethoxyphosphoryl(phenyl)methyl]-2-prop-2-enylpropanedinitrile (PubChem CID 71615369) has the molecular formula C15H17N2O3P and a molecular weight of 304.29 g/mol. Its IUPAC name is 2-[dimethoxyphosphoryl(phenyl)methyl]-2-prop-2-enylpropanedinitrile.

Molecular Properties

Compound Name2-[dimethoxyphosphoryl(phenyl)methyl]-2-prop-2-enylpropanedinitrile
PubChem CID71615369
Molecular FormulaC15H17N2O3P
Molecular Weight304.29 g/mol
Exact Mass304.10
IUPAC Name2-[dimethoxyphosphoryl(phenyl)methyl]-2-prop-2-enylpropanedinitrile
SMILESC=CCC(C#N)(C#N)C(c1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C15H17N2O3P/c1-4-10-15(11-16,12-17)14(21(18,19-2)20-3)13-8-6-5-7-9-13/h4-9,14H,1,10H2,2-3H3
InChIKeyLTPFWGNBEOAFRZ-UHFFFAOYSA-N
XLogP3.82
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-phenylethyl)-2-prop-2-enylpropanedinitrile
CID 24973753
2-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]-2-(2-methylbut-3-en-2-yl)propanedinitrile
CID 71612785
2-(3-oxo-1,3-diphenylpropyl)-2-prop-2-enylpropanedinitrile
CID 102400621
2,2-diphenylpent-4-enenitrile
CID 10681154
CID 135054109
CID 135054109
[dimethoxyphosphoryl(nitroso)methyl]benzene
CID 56977499
(1-methoxy-1-phenylbut-3-enyl)benzene;hydrate
CID 67237772
methyl 2-benzyl-2-cyanopent-4-enoate
CID 122226201
(2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]hex-5-enenitrile
CID 21026564
2-phenyl-2-prop-2-enylpent-4-enenitrile
CID 10442696
2-[2-(benzhydrylideneamino)-2-(4-cyanophenyl)-1-phenylethyl]-2-prop-2-enylpropanedinitrile
CID 74965608
(1R,2R)-1-dimethoxyphosphoryl-2-phenylpropan-1-ol
CID 125471602

Frequently Asked Questions

What is the IUPAC name of 2-[dimethoxyphosphoryl(phenyl)methyl]-2-prop-2-enylpropanedinitrile?
The IUPAC name of 2-[dimethoxyphosphoryl(phenyl)methyl]-2-prop-2-enylpropanedinitrile (CID 71615369) is 2-[dimethoxyphosphoryl(phenyl)methyl]-2-prop-2-enylpropanedinitrile.
What is the SMILES notation for 2-[dimethoxyphosphoryl(phenyl)methyl]-2-prop-2-enylpropanedinitrile?
The canonical SMILES for 2-[dimethoxyphosphoryl(phenyl)methyl]-2-prop-2-enylpropanedinitrile is C=CCC(C#N)(C#N)C(c1ccccc1)P(=O)(OC)OC.
What is the InChIKey of 2-[dimethoxyphosphoryl(phenyl)methyl]-2-prop-2-enylpropanedinitrile?
The InChIKey is LTPFWGNBEOAFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N2O3P/c1-4-10-15(11-16,12-17)14(21(18,19-2)20-3)13-8-6-5-7-9-13/h4-9,14H,1,10H2,2-3H3.
What are the key properties of 2-[dimethoxyphosphoryl(phenyl)methyl]-2-prop-2-enylpropanedinitrile?
2-[dimethoxyphosphoryl(phenyl)methyl]-2-prop-2-enylpropanedinitrile has a molecular weight of 304.29 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethoxyphosphoryl(phenyl)methyl]-2-prop-2-enylpropanedinitrile is sourced from PubChem (CID 71615369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).