3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile

C13H19NO2Si — CID 56529428

IUPAC3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile
SMILESCCOc1cc(C#N)ccc1OC[Si](C)(C)C
InChIInChI=1S/C13H19NO2Si/c1-5-15-13-8-11(9-14)6-7-12(13)16-10-17(2,3)4/h6-8H,5,10H2,1-4H3
InChIKeyUVMJNPKFUDGSCS-UHFFFAOYSA-N
MW249.39 g/mol
LogP3.21
Rot. Bonds5

About 3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile

3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile (PubChem CID 56529428) has the molecular formula C13H19NO2Si and a molecular weight of 249.39 g/mol. Its IUPAC name is 3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile.

Molecular Properties

Compound Name3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile
PubChem CID56529428
Molecular FormulaC13H19NO2Si
Molecular Weight249.39 g/mol
Exact Mass249.12
IUPAC Name3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile
SMILESCCOc1cc(C#N)ccc1OC[Si](C)(C)C
InChIInChI=1S/C13H19NO2Si/c1-5-15-13-8-11(9-14)6-7-12(13)16-10-17(2,3)4/h6-8H,5,10H2,1-4H3
InChIKeyUVMJNPKFUDGSCS-UHFFFAOYSA-N
XLogP3.21
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-hexoxybenzonitrile
CID 20993567
3-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 47145059
3-ethoxy-4-(1,2-oxazol-4-ylmethoxy)benzonitrile
CID 61230060
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 20986781
3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile
CID 60650936
3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
CID 110005223
3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile
CID 65093173
4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile
CID 22681511
3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile
CID 82888429
4-ethoxy-3-sulfanylbenzonitrile
CID 91874360
3-ethoxy-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 60722210

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile?
The IUPAC name of 3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile (CID 56529428) is 3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile.
What is the SMILES notation for 3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile?
The canonical SMILES for 3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile is CCOc1cc(C#N)ccc1OC[Si](C)(C)C.
What is the InChIKey of 3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile?
The InChIKey is UVMJNPKFUDGSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2Si/c1-5-15-13-8-11(9-14)6-7-12(13)16-10-17(2,3)4/h6-8H,5,10H2,1-4H3.
What are the key properties of 3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile?
3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile has a molecular weight of 249.39 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile is sourced from PubChem (CID 56529428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).