trimethylsilyl 2-cyanopropanoate

C7H13NO2Si — CID 174738004

IUPACtrimethylsilyl 2-cyanopropanoate
SMILESCC(C#N)C(=O)O[Si](C)(C)C
InChIInChI=1S/C7H13NO2Si/c1-6(5-8)7(9)10-11(2,3)4/h6H,1-4H3
InChIKeyXPKDBDLLVAHUAI-UHFFFAOYSA-N
MW171.27 g/mol
LogP1.52
Rot. Bonds2

About trimethylsilyl 2-cyanopropanoate

trimethylsilyl 2-cyanopropanoate (PubChem CID 174738004) has the molecular formula C7H13NO2Si and a molecular weight of 171.27 g/mol. Its IUPAC name is trimethylsilyl 2-cyanopropanoate.

Molecular Properties

Compound Nametrimethylsilyl 2-cyanopropanoate
PubChem CID174738004
Molecular FormulaC7H13NO2Si
Molecular Weight171.27 g/mol
Exact Mass171.07
IUPAC Nametrimethylsilyl 2-cyanopropanoate
SMILESCC(C#N)C(=O)O[Si](C)(C)C
InChIInChI=1S/C7H13NO2Si/c1-6(5-8)7(9)10-11(2,3)4/h6H,1-4H3
InChIKeyXPKDBDLLVAHUAI-UHFFFAOYSA-N
XLogP1.52
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 trimethylsilyl 2-cyanopropanoate?
The IUPAC name of trimethylsilyl 2-cyanopropanoate (CID 174738004) is trimethylsilyl 2-cyanopropanoate.
What is the SMILES notation for trimethylsilyl 2-cyanopropanoate?
The canonical SMILES for trimethylsilyl 2-cyanopropanoate is CC(C#N)C(=O)O[Si](C)(C)C.
What is the InChIKey of trimethylsilyl 2-cyanopropanoate?
The InChIKey is XPKDBDLLVAHUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2Si/c1-6(5-8)7(9)10-11(2,3)4/h6H,1-4H3.
What are the key properties of trimethylsilyl 2-cyanopropanoate?
trimethylsilyl 2-cyanopropanoate has a molecular weight of 171.27 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 2-cyanopropanoate is sourced from PubChem (CID 174738004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).