(2-bromo-2-phenylethenyl)boronic acid

C8H8BBrO2 — CID 85303934

IUPAC(2-bromo-2-phenylethenyl)boronic acid
SMILESOB(O)C=C(Br)c1ccccc1
InChIInChI=1S/C8H8BBrO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-6,11-12H
InChIKeyRZNBNIJSIPUUIO-UHFFFAOYSA-N
MW226.87 g/mol
LogP1.43
Rot. Bonds2

About (2-bromo-2-phenylethenyl)boronic acid

(2-bromo-2-phenylethenyl)boronic acid (PubChem CID 85303934) has the molecular formula C8H8BBrO2 and a molecular weight of 226.87 g/mol. Its IUPAC name is (2-bromo-2-phenylethenyl)boronic acid.

Molecular Properties

Compound Name(2-bromo-2-phenylethenyl)boronic acid
PubChem CID85303934
Molecular FormulaC8H8BBrO2
Molecular Weight226.87 g/mol
Exact Mass225.98
IUPAC Name(2-bromo-2-phenylethenyl)boronic acid
SMILESOB(O)C=C(Br)c1ccccc1
InChIInChI=1S/C8H8BBrO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-6,11-12H
InChIKeyRZNBNIJSIPUUIO-UHFFFAOYSA-N
XLogP1.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.87
LogP ≤ 51.43
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 (2-bromo-2-phenylethenyl)boronic acid?
The IUPAC name of (2-bromo-2-phenylethenyl)boronic acid (CID 85303934) is (2-bromo-2-phenylethenyl)boronic acid.
What is the SMILES notation for (2-bromo-2-phenylethenyl)boronic acid?
The canonical SMILES for (2-bromo-2-phenylethenyl)boronic acid is OB(O)C=C(Br)c1ccccc1.
What is the InChIKey of (2-bromo-2-phenylethenyl)boronic acid?
The InChIKey is RZNBNIJSIPUUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BBrO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-6,11-12H.
What are the key properties of (2-bromo-2-phenylethenyl)boronic acid?
(2-bromo-2-phenylethenyl)boronic acid has a molecular weight of 226.87 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-2-phenylethenyl)boronic acid is sourced from PubChem (CID 85303934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).