1-[5-(2-trimethylsilylethynyl)-3-pyridinyl]ethanone

C12H15NOSi — CID 172994129

IUPAC1-[5-(2-trimethylsilylethynyl)-3-pyridinyl]ethanone
SMILESCC(=O)c1cncc(C#C[Si](C)(C)C)c1
InChIInChI=1S/C12H15NOSi/c1-10(14)12-7-11(8-13-9-12)5-6-15(2,3)4/h7-9H,1-4H3
InChIKeyAEGDOPZFHCQXOI-UHFFFAOYSA-N
MW217.34 g/mol
LogP2.51
Rot. Bonds1

About 1-[5-(2-trimethylsilylethynyl)-3-pyridinyl]ethanone

1-[5-(2-trimethylsilylethynyl)-3-pyridinyl]ethanone (PubChem CID 172994129) has the molecular formula C12H15NOSi and a molecular weight of 217.34 g/mol. Its IUPAC name is 1-[5-(2-trimethylsilylethynyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-(2-trimethylsilylethynyl)-3-pyridinyl]ethanone
PubChem CID172994129
Molecular FormulaC12H15NOSi
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name1-[5-(2-trimethylsilylethynyl)-3-pyridinyl]ethanone
SMILESCC(=O)c1cncc(C#C[Si](C)(C)C)c1
InChIInChI=1S/C12H15NOSi/c1-10(14)12-7-11(8-13-9-12)5-6-15(2,3)4/h7-9H,1-4H3
InChIKeyAEGDOPZFHCQXOI-UHFFFAOYSA-N
XLogP2.51
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-trimethylsilylethynyl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[5-(2-trimethylsilylethynyl)-3-pyridinyl]ethanone (CID 172994129) is 1-[5-(2-trimethylsilylethynyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-(2-trimethylsilylethynyl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[5-(2-trimethylsilylethynyl)-3-pyridinyl]ethanone is CC(=O)c1cncc(C#C[Si](C)(C)C)c1.
What is the InChIKey of 1-[5-(2-trimethylsilylethynyl)-3-pyridinyl]ethanone?
The InChIKey is AEGDOPZFHCQXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOSi/c1-10(14)12-7-11(8-13-9-12)5-6-15(2,3)4/h7-9H,1-4H3.
What are the key properties of 1-[5-(2-trimethylsilylethynyl)-3-pyridinyl]ethanone?
1-[5-(2-trimethylsilylethynyl)-3-pyridinyl]ethanone has a molecular weight of 217.34 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-trimethylsilylethynyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 172994129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).