5-methyl-2-(2-triethoxysilylethyl)benzonitrile

C16H25NO3Si — CID 100939024

IUPAC5-methyl-2-(2-triethoxysilylethyl)benzonitrile
SMILESCCO[Si](CCc1ccc(C)cc1C#N)(OCC)OCC
InChIInChI=1S/C16H25NO3Si/c1-5-18-21(19-6-2,20-7-3)11-10-15-9-8-14(4)12-16(15)13-17/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyJEMQBTHWJOQANR-UHFFFAOYSA-N
MW307.47 g/mol
LogP3.46
Rot. Bonds9

About 5-methyl-2-(2-triethoxysilylethyl)benzonitrile

5-methyl-2-(2-triethoxysilylethyl)benzonitrile (PubChem CID 100939024) has the molecular formula C16H25NO3Si and a molecular weight of 307.47 g/mol. Its IUPAC name is 5-methyl-2-(2-triethoxysilylethyl)benzonitrile.

Molecular Properties

Compound Name5-methyl-2-(2-triethoxysilylethyl)benzonitrile
PubChem CID100939024
Molecular FormulaC16H25NO3Si
Molecular Weight307.47 g/mol
Exact Mass307.16
IUPAC Name5-methyl-2-(2-triethoxysilylethyl)benzonitrile
SMILESCCO[Si](CCc1ccc(C)cc1C#N)(OCC)OCC
InChIInChI=1S/C16H25NO3Si/c1-5-18-21(19-6-2,20-7-3)11-10-15-9-8-14(4)12-16(15)13-17/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyJEMQBTHWJOQANR-UHFFFAOYSA-N
XLogP3.46
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-triethoxysilylethyl)benzonitrile?
The IUPAC name of 5-methyl-2-(2-triethoxysilylethyl)benzonitrile (CID 100939024) is 5-methyl-2-(2-triethoxysilylethyl)benzonitrile.
What is the SMILES notation for 5-methyl-2-(2-triethoxysilylethyl)benzonitrile?
The canonical SMILES for 5-methyl-2-(2-triethoxysilylethyl)benzonitrile is CCO[Si](CCc1ccc(C)cc1C#N)(OCC)OCC.
What is the InChIKey of 5-methyl-2-(2-triethoxysilylethyl)benzonitrile?
The InChIKey is JEMQBTHWJOQANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3Si/c1-5-18-21(19-6-2,20-7-3)11-10-15-9-8-14(4)12-16(15)13-17/h8-9,12H,5-7,10-11H2,1-4H3.
What are the key properties of 5-methyl-2-(2-triethoxysilylethyl)benzonitrile?
5-methyl-2-(2-triethoxysilylethyl)benzonitrile has a molecular weight of 307.47 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-triethoxysilylethyl)benzonitrile is sourced from PubChem (CID 100939024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).