4-(diethoxyphosphorylmethyl)-2-methylbenzonitrile

C13H18NO3P — CID 71387702

IUPAC4-(diethoxyphosphorylmethyl)-2-methylbenzonitrile
SMILESCCOP(=O)(Cc1ccc(C#N)c(C)c1)OCC
InChIInChI=1S/C13H18NO3P/c1-4-16-18(15,17-5-2)10-12-6-7-13(9-14)11(3)8-12/h6-8H,4-5,10H2,1-3H3
InChIKeyDDGVRBUHWRGPBC-UHFFFAOYSA-N
MW267.26 g/mol
LogP3.63
Rot. Bonds6

About 4-(diethoxyphosphorylmethyl)-2-methylbenzonitrile

4-(diethoxyphosphorylmethyl)-2-methylbenzonitrile (PubChem CID 71387702) has the molecular formula C13H18NO3P and a molecular weight of 267.26 g/mol. Its IUPAC name is 4-(diethoxyphosphorylmethyl)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(diethoxyphosphorylmethyl)-2-methylbenzonitrile
PubChem CID71387702
Molecular FormulaC13H18NO3P
Molecular Weight267.26 g/mol
Exact Mass267.10
IUPAC Name4-(diethoxyphosphorylmethyl)-2-methylbenzonitrile
SMILESCCOP(=O)(Cc1ccc(C#N)c(C)c1)OCC
InChIInChI=1S/C13H18NO3P/c1-4-16-18(15,17-5-2)10-12-6-7-13(9-14)11(3)8-12/h6-8H,4-5,10H2,1-3H3
InChIKeyDDGVRBUHWRGPBC-UHFFFAOYSA-N
XLogP3.63
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(diethoxyphosphorylmethyl)-2-methylbenzonitrile?
The IUPAC name of 4-(diethoxyphosphorylmethyl)-2-methylbenzonitrile (CID 71387702) is 4-(diethoxyphosphorylmethyl)-2-methylbenzonitrile.
What is the SMILES notation for 4-(diethoxyphosphorylmethyl)-2-methylbenzonitrile?
The canonical SMILES for 4-(diethoxyphosphorylmethyl)-2-methylbenzonitrile is CCOP(=O)(Cc1ccc(C#N)c(C)c1)OCC.
What is the InChIKey of 4-(diethoxyphosphorylmethyl)-2-methylbenzonitrile?
The InChIKey is DDGVRBUHWRGPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO3P/c1-4-16-18(15,17-5-2)10-12-6-7-13(9-14)11(3)8-12/h6-8H,4-5,10H2,1-3H3.
What are the key properties of 4-(diethoxyphosphorylmethyl)-2-methylbenzonitrile?
4-(diethoxyphosphorylmethyl)-2-methylbenzonitrile has a molecular weight of 267.26 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxyphosphorylmethyl)-2-methylbenzonitrile is sourced from PubChem (CID 71387702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).