[(E)-2-(4-chlorophenyl)ethenyl]boronic acid

C8H8BClO2 — CID 642694

IUPAC[(E)-2-(4-chlorophenyl)ethenyl]boronic acid
SMILESOB(O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C8H8BClO2/c10-8-3-1-7(2-4-8)5-6-9(11)12/h1-6,11-12H/b6-5+
InChIKeyHWSDRAPTZRYXHN-AATRIKPKSA-N
MW182.41 g/mol
LogP1.37
Rot. Bonds2

About [(E)-2-(4-chlorophenyl)ethenyl]boronic acid

[(E)-2-(4-chlorophenyl)ethenyl]boronic acid (PubChem CID 642694) has the molecular formula C8H8BClO2 and a molecular weight of 182.41 g/mol. Its IUPAC name is [(E)-2-(4-chlorophenyl)ethenyl]boronic acid.

Molecular Properties

Compound Name[(E)-2-(4-chlorophenyl)ethenyl]boronic acid
PubChem CID642694
Molecular FormulaC8H8BClO2
Molecular Weight182.41 g/mol
Exact Mass182.03
IUPAC Name[(E)-2-(4-chlorophenyl)ethenyl]boronic acid
SMILESOB(O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C8H8BClO2/c10-8-3-1-7(2-4-8)5-6-9(11)12/h1-6,11-12H/b6-5+
InChIKeyHWSDRAPTZRYXHN-AATRIKPKSA-N
XLogP1.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.41
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [(E)-2-(4-chlorophenyl)ethenyl]boronic acid?
The IUPAC name of [(E)-2-(4-chlorophenyl)ethenyl]boronic acid (CID 642694) is [(E)-2-(4-chlorophenyl)ethenyl]boronic acid.
What is the SMILES notation for [(E)-2-(4-chlorophenyl)ethenyl]boronic acid?
The canonical SMILES for [(E)-2-(4-chlorophenyl)ethenyl]boronic acid is OB(O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of [(E)-2-(4-chlorophenyl)ethenyl]boronic acid?
The InChIKey is HWSDRAPTZRYXHN-AATRIKPKSA-N. The full InChI is InChI=1S/C8H8BClO2/c10-8-3-1-7(2-4-8)5-6-9(11)12/h1-6,11-12H/b6-5+.
What are the key properties of [(E)-2-(4-chlorophenyl)ethenyl]boronic acid?
[(E)-2-(4-chlorophenyl)ethenyl]boronic acid has a molecular weight of 182.41 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(4-chlorophenyl)ethenyl]boronic acid is sourced from PubChem (CID 642694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).