3-iodo-5-(2-trimethylsilylethynyl)benzonitrile

C12H12INSi — CID 10616011

IUPAC3-iodo-5-(2-trimethylsilylethynyl)benzonitrile
SMILESC[Si](C)(C)C#Cc1cc(I)cc(C#N)c1
InChIInChI=1S/C12H12INSi/c1-15(2,3)5-4-10-6-11(9-14)8-12(13)7-10/h6-8H,1-3H3
InChIKeyFYAVVNDYTIOZLQ-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.39
Rot. Bonds

About 3-iodo-5-(2-trimethylsilylethynyl)benzonitrile

3-iodo-5-(2-trimethylsilylethynyl)benzonitrile (PubChem CID 10616011) has the molecular formula C12H12INSi and a molecular weight of 325.23 g/mol. Its IUPAC name is 3-iodo-5-(2-trimethylsilylethynyl)benzonitrile.

Molecular Properties

Compound Name3-iodo-5-(2-trimethylsilylethynyl)benzonitrile
PubChem CID10616011
Molecular FormulaC12H12INSi
Molecular Weight325.23 g/mol
Exact Mass324.98
IUPAC Name3-iodo-5-(2-trimethylsilylethynyl)benzonitrile
SMILESC[Si](C)(C)C#Cc1cc(I)cc(C#N)c1
InChIInChI=1S/C12H12INSi/c1-15(2,3)5-4-10-6-11(9-14)8-12(13)7-10/h6-8H,1-3H3
InChIKeyFYAVVNDYTIOZLQ-UHFFFAOYSA-N
XLogP3.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-(2-trimethylsilylethynyl)benzonitrile?
The IUPAC name of 3-iodo-5-(2-trimethylsilylethynyl)benzonitrile (CID 10616011) is 3-iodo-5-(2-trimethylsilylethynyl)benzonitrile.
What is the SMILES notation for 3-iodo-5-(2-trimethylsilylethynyl)benzonitrile?
The canonical SMILES for 3-iodo-5-(2-trimethylsilylethynyl)benzonitrile is C[Si](C)(C)C#Cc1cc(I)cc(C#N)c1.
What is the InChIKey of 3-iodo-5-(2-trimethylsilylethynyl)benzonitrile?
The InChIKey is FYAVVNDYTIOZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INSi/c1-15(2,3)5-4-10-6-11(9-14)8-12(13)7-10/h6-8H,1-3H3.
What are the key properties of 3-iodo-5-(2-trimethylsilylethynyl)benzonitrile?
3-iodo-5-(2-trimethylsilylethynyl)benzonitrile has a molecular weight of 325.23 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-(2-trimethylsilylethynyl)benzonitrile is sourced from PubChem (CID 10616011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).