(4-cyano-3-ethyl-2-trimethylsilylphenyl)boronic acid

C12H18BNO2Si — CID 154211264

IUPAC(4-cyano-3-ethyl-2-trimethylsilylphenyl)boronic acid
SMILESCCc1c(C#N)ccc(B(O)O)c1[Si](C)(C)C
InChIInChI=1S/C12H18BNO2Si/c1-5-10-9(8-14)6-7-11(13(15)16)12(10)17(2,3)4/h6-7,15-16H,5H2,1-4H3
InChIKeyDVSYFYHHIAPAJZ-UHFFFAOYSA-N
MW247.18 g/mol
LogP0.35
Rot. Bonds3

About (4-cyano-3-ethyl-2-trimethylsilylphenyl)boronic acid

(4-cyano-3-ethyl-2-trimethylsilylphenyl)boronic acid (PubChem CID 154211264) has the molecular formula C12H18BNO2Si and a molecular weight of 247.18 g/mol. Its IUPAC name is (4-cyano-3-ethyl-2-trimethylsilylphenyl)boronic acid.

Molecular Properties

Compound Name(4-cyano-3-ethyl-2-trimethylsilylphenyl)boronic acid
PubChem CID154211264
Molecular FormulaC12H18BNO2Si
Molecular Weight247.18 g/mol
Exact Mass247.12
IUPAC Name(4-cyano-3-ethyl-2-trimethylsilylphenyl)boronic acid
SMILESCCc1c(C#N)ccc(B(O)O)c1[Si](C)(C)C
InChIInChI=1S/C12H18BNO2Si/c1-5-10-9(8-14)6-7-11(13(15)16)12(10)17(2,3)4/h6-7,15-16H,5H2,1-4H3
InChIKeyDVSYFYHHIAPAJZ-UHFFFAOYSA-N
XLogP0.35
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 50.35
H-Bond Donors ≤ 52
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 (4-cyano-3-ethyl-2-trimethylsilylphenyl)boronic acid?
The IUPAC name of (4-cyano-3-ethyl-2-trimethylsilylphenyl)boronic acid (CID 154211264) is (4-cyano-3-ethyl-2-trimethylsilylphenyl)boronic acid.
What is the SMILES notation for (4-cyano-3-ethyl-2-trimethylsilylphenyl)boronic acid?
The canonical SMILES for (4-cyano-3-ethyl-2-trimethylsilylphenyl)boronic acid is CCc1c(C#N)ccc(B(O)O)c1[Si](C)(C)C.
What is the InChIKey of (4-cyano-3-ethyl-2-trimethylsilylphenyl)boronic acid?
The InChIKey is DVSYFYHHIAPAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO2Si/c1-5-10-9(8-14)6-7-11(13(15)16)12(10)17(2,3)4/h6-7,15-16H,5H2,1-4H3.
What are the key properties of (4-cyano-3-ethyl-2-trimethylsilylphenyl)boronic acid?
(4-cyano-3-ethyl-2-trimethylsilylphenyl)boronic acid has a molecular weight of 247.18 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-ethyl-2-trimethylsilylphenyl)boronic acid is sourced from PubChem (CID 154211264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).