2-(4-bromophenyl)-1,3,2-dioxaborolane

C8H8BBrO2 — CID 615094

IUPAC2-(4-bromophenyl)-1,3,2-dioxaborolane
SMILESBrc1ccc(B2OCCO2)cc1
InChIInChI=1S/C8H8BBrO2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4H,5-6H2
InChIKeyANNNBWRGWAIPCO-UHFFFAOYSA-N
MW226.87 g/mol
LogP1.19
Rot. Bonds1

About 2-(4-bromophenyl)-1,3,2-dioxaborolane

2-(4-bromophenyl)-1,3,2-dioxaborolane (PubChem CID 615094) has the molecular formula C8H8BBrO2 and a molecular weight of 226.87 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-bromophenyl)-1,3,2-dioxaborolane
PubChem CID615094
Molecular FormulaC8H8BBrO2
Molecular Weight226.87 g/mol
Exact Mass225.98
IUPAC Name2-(4-bromophenyl)-1,3,2-dioxaborolane
SMILESBrc1ccc(B2OCCO2)cc1
InChIInChI=1S/C8H8BBrO2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4H,5-6H2
InChIKeyANNNBWRGWAIPCO-UHFFFAOYSA-N
XLogP1.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.87
LogP ≤ 51.19
H-Bond Donors ≤ 50
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-(4-bromophenyl)-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-bromophenyl)-1,3,2-dioxaborolane (CID 615094) is 2-(4-bromophenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-bromophenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-bromophenyl)-1,3,2-dioxaborolane is Brc1ccc(B2OCCO2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1,3,2-dioxaborolane?
The InChIKey is ANNNBWRGWAIPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BBrO2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4H,5-6H2.
What are the key properties of 2-(4-bromophenyl)-1,3,2-dioxaborolane?
2-(4-bromophenyl)-1,3,2-dioxaborolane has a molecular weight of 226.87 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 615094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).