(3-cyano-3-trimethylsilylbutan-2-yl)boronic acid

C8H18BNO2Si — CID 154137440

IUPAC(3-cyano-3-trimethylsilylbutan-2-yl)boronic acid
SMILESCC(B(O)O)C(C)(C#N)[Si](C)(C)C
InChIInChI=1S/C8H18BNO2Si/c1-7(9(11)12)8(2,6-10)13(3,4)5/h7,11-12H,1-5H3
InChIKeyXBEXFNRQANUMNU-UHFFFAOYSA-N
MW199.13 g/mol
LogP1.47
Rot. Bonds3

About (3-cyano-3-trimethylsilylbutan-2-yl)boronic acid

(3-cyano-3-trimethylsilylbutan-2-yl)boronic acid (PubChem CID 154137440) has the molecular formula C8H18BNO2Si and a molecular weight of 199.13 g/mol. Its IUPAC name is (3-cyano-3-trimethylsilylbutan-2-yl)boronic acid.

Molecular Properties

Compound Name(3-cyano-3-trimethylsilylbutan-2-yl)boronic acid
PubChem CID154137440
Molecular FormulaC8H18BNO2Si
Molecular Weight199.13 g/mol
Exact Mass199.12
IUPAC Name(3-cyano-3-trimethylsilylbutan-2-yl)boronic acid
SMILESCC(B(O)O)C(C)(C#N)[Si](C)(C)C
InChIInChI=1S/C8H18BNO2Si/c1-7(9(11)12)8(2,6-10)13(3,4)5/h7,11-12H,1-5H3
InChIKeyXBEXFNRQANUMNU-UHFFFAOYSA-N
XLogP1.47
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 51.47
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 (3-cyano-3-trimethylsilylbutan-2-yl)boronic acid?
The IUPAC name of (3-cyano-3-trimethylsilylbutan-2-yl)boronic acid (CID 154137440) is (3-cyano-3-trimethylsilylbutan-2-yl)boronic acid.
What is the SMILES notation for (3-cyano-3-trimethylsilylbutan-2-yl)boronic acid?
The canonical SMILES for (3-cyano-3-trimethylsilylbutan-2-yl)boronic acid is CC(B(O)O)C(C)(C#N)[Si](C)(C)C.
What is the InChIKey of (3-cyano-3-trimethylsilylbutan-2-yl)boronic acid?
The InChIKey is XBEXFNRQANUMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BNO2Si/c1-7(9(11)12)8(2,6-10)13(3,4)5/h7,11-12H,1-5H3.
What are the key properties of (3-cyano-3-trimethylsilylbutan-2-yl)boronic acid?
(3-cyano-3-trimethylsilylbutan-2-yl)boronic acid has a molecular weight of 199.13 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-3-trimethylsilylbutan-2-yl)boronic acid is sourced from PubChem (CID 154137440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).