(3-cyano-3-phenylbutyl)boronic acid

C11H14BNO2 — CID 154150326

IUPAC(3-cyano-3-phenylbutyl)boronic acid
SMILESCC(C#N)(CCB(O)O)c1ccccc1
InChIInChI=1S/C11H14BNO2/c1-11(9-13,7-8-12(14)15)10-5-3-2-4-6-10/h2-6,14-15H,7-8H2,1H3
InChIKeyJHLBDCBIIDAIJB-UHFFFAOYSA-N
MW203.05 g/mol
LogP1.33
Rot. Bonds4

About (3-cyano-3-phenylbutyl)boronic acid

(3-cyano-3-phenylbutyl)boronic acid (PubChem CID 154150326) has the molecular formula C11H14BNO2 and a molecular weight of 203.05 g/mol. Its IUPAC name is (3-cyano-3-phenylbutyl)boronic acid.

Molecular Properties

Compound Name(3-cyano-3-phenylbutyl)boronic acid
PubChem CID154150326
Molecular FormulaC11H14BNO2
Molecular Weight203.05 g/mol
Exact Mass203.11
IUPAC Name(3-cyano-3-phenylbutyl)boronic acid
SMILESCC(C#N)(CCB(O)O)c1ccccc1
InChIInChI=1S/C11H14BNO2/c1-11(9-13,7-8-12(14)15)10-5-3-2-4-6-10/h2-6,14-15H,7-8H2,1H3
InChIKeyJHLBDCBIIDAIJB-UHFFFAOYSA-N
XLogP1.33
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.05
LogP ≤ 51.33
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-phenylbutyl)boronic acid?
The IUPAC name of (3-cyano-3-phenylbutyl)boronic acid (CID 154150326) is (3-cyano-3-phenylbutyl)boronic acid.
What is the SMILES notation for (3-cyano-3-phenylbutyl)boronic acid?
The canonical SMILES for (3-cyano-3-phenylbutyl)boronic acid is CC(C#N)(CCB(O)O)c1ccccc1.
What is the InChIKey of (3-cyano-3-phenylbutyl)boronic acid?
The InChIKey is JHLBDCBIIDAIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BNO2/c1-11(9-13,7-8-12(14)15)10-5-3-2-4-6-10/h2-6,14-15H,7-8H2,1H3.
What are the key properties of (3-cyano-3-phenylbutyl)boronic acid?
(3-cyano-3-phenylbutyl)boronic acid has a molecular weight of 203.05 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-3-phenylbutyl)boronic acid is sourced from PubChem (CID 154150326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).