2-(4-bromophenoxy)ethylboronic acid

C8H10BBrO3 — CID 63701460

IUPAC2-(4-bromophenoxy)ethylboronic acid
SMILESOB(O)CCOc1ccc(Br)cc1
InChIInChI=1S/C8H10BBrO3/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4,11-12H,5-6H2
InChIKeySKRXHEDKXNAYSB-UHFFFAOYSA-N
MW244.88 g/mol
LogP1.30
Rot. Bonds4

About 2-(4-bromophenoxy)ethylboronic acid

2-(4-bromophenoxy)ethylboronic acid (PubChem CID 63701460) has the molecular formula C8H10BBrO3 and a molecular weight of 244.88 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethylboronic acid.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethylboronic acid
PubChem CID63701460
Molecular FormulaC8H10BBrO3
Molecular Weight244.88 g/mol
Exact Mass243.99
IUPAC Name2-(4-bromophenoxy)ethylboronic acid
SMILESOB(O)CCOc1ccc(Br)cc1
InChIInChI=1S/C8H10BBrO3/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4,11-12H,5-6H2
InChIKeySKRXHEDKXNAYSB-UHFFFAOYSA-N
XLogP1.30
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.88
LogP ≤ 51.30
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 2-(4-bromophenoxy)ethylboronic acid?
The IUPAC name of 2-(4-bromophenoxy)ethylboronic acid (CID 63701460) is 2-(4-bromophenoxy)ethylboronic acid.
What is the SMILES notation for 2-(4-bromophenoxy)ethylboronic acid?
The canonical SMILES for 2-(4-bromophenoxy)ethylboronic acid is OB(O)CCOc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)ethylboronic acid?
The InChIKey is SKRXHEDKXNAYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BBrO3/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4,11-12H,5-6H2.
What are the key properties of 2-(4-bromophenoxy)ethylboronic acid?
2-(4-bromophenoxy)ethylboronic acid has a molecular weight of 244.88 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethylboronic acid is sourced from PubChem (CID 63701460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).