4-(2-dimethoxyphosphorylacetyl)benzonitrile

C11H12NO4P — CID 132542242

IUPAC4-(2-dimethoxyphosphorylacetyl)benzonitrile
SMILESCOP(=O)(CC(=O)c1ccc(C#N)cc1)OC
InChIInChI=1S/C11H12NO4P/c1-15-17(14,16-2)8-11(13)10-5-3-9(7-12)4-6-10/h3-6H,8H2,1-2H3
InChIKeyWFJGUDJULJCXJP-UHFFFAOYSA-N
MW253.19 g/mol
LogP2.23
Rot. Bonds5

About 4-(2-dimethoxyphosphorylacetyl)benzonitrile

4-(2-dimethoxyphosphorylacetyl)benzonitrile (PubChem CID 132542242) has the molecular formula C11H12NO4P and a molecular weight of 253.19 g/mol. Its IUPAC name is 4-(2-dimethoxyphosphorylacetyl)benzonitrile.

Molecular Properties

Compound Name4-(2-dimethoxyphosphorylacetyl)benzonitrile
PubChem CID132542242
Molecular FormulaC11H12NO4P
Molecular Weight253.19 g/mol
Exact Mass253.05
IUPAC Name4-(2-dimethoxyphosphorylacetyl)benzonitrile
SMILESCOP(=O)(CC(=O)c1ccc(C#N)cc1)OC
InChIInChI=1S/C11H12NO4P/c1-15-17(14,16-2)8-11(13)10-5-3-9(7-12)4-6-10/h3-6H,8H2,1-2H3
InChIKeyWFJGUDJULJCXJP-UHFFFAOYSA-N
XLogP2.23
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.19
LogP ≤ 52.23
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

4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile
CID 43800326
4-(4-propanoylphenoxy)benzonitrile
CID 103604232
4-cyano-N-[2-(4-cyanophenyl)-2-oxoethyl]benzamide
CID 10859192
4-(4-methyl-3-oxopentanoyl)benzonitrile
CID 63319773
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
4-(4-cyanobutanoyl)benzonitrile
CID 24723827
4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287
4-[2-(ethylideneamino)acetyl]benzonitrile
CID 59983068
4-(5,5-dimethylhexanoyl)benzonitrile
CID 157255786
methyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate
CID 64636340
2-[[2-(4-cyanophenyl)-2-oxoethyl]-methylamino]-N-(2-methoxyethyl)acetamide
CID 62037442

Frequently Asked Questions

What is the IUPAC name of 4-(2-dimethoxyphosphorylacetyl)benzonitrile?
The IUPAC name of 4-(2-dimethoxyphosphorylacetyl)benzonitrile (CID 132542242) is 4-(2-dimethoxyphosphorylacetyl)benzonitrile.
What is the SMILES notation for 4-(2-dimethoxyphosphorylacetyl)benzonitrile?
The canonical SMILES for 4-(2-dimethoxyphosphorylacetyl)benzonitrile is COP(=O)(CC(=O)c1ccc(C#N)cc1)OC.
What is the InChIKey of 4-(2-dimethoxyphosphorylacetyl)benzonitrile?
The InChIKey is WFJGUDJULJCXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12NO4P/c1-15-17(14,16-2)8-11(13)10-5-3-9(7-12)4-6-10/h3-6H,8H2,1-2H3.
What are the key properties of 4-(2-dimethoxyphosphorylacetyl)benzonitrile?
4-(2-dimethoxyphosphorylacetyl)benzonitrile has a molecular weight of 253.19 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-dimethoxyphosphorylacetyl)benzonitrile is sourced from PubChem (CID 132542242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).