2-(1-bromoethyl)-1,3,2-benzodioxaborole

C8H8BBrO2 — CID 14922654

IUPAC2-(1-bromoethyl)-1,3,2-benzodioxaborole
SMILESCC(Br)B1Oc2ccccc2O1
InChIInChI=1S/C8H8BBrO2/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,1H3
InChIKeyGOWHYKXPWSSCKO-UHFFFAOYSA-N
MW226.87 g/mol
LogP2.27
Rot. Bonds1

About 2-(1-bromoethyl)-1,3,2-benzodioxaborole

2-(1-bromoethyl)-1,3,2-benzodioxaborole (PubChem CID 14922654) has the molecular formula C8H8BBrO2 and a molecular weight of 226.87 g/mol. Its IUPAC name is 2-(1-bromoethyl)-1,3,2-benzodioxaborole.

Molecular Properties

Compound Name2-(1-bromoethyl)-1,3,2-benzodioxaborole
PubChem CID14922654
Molecular FormulaC8H8BBrO2
Molecular Weight226.87 g/mol
Exact Mass225.98
IUPAC Name2-(1-bromoethyl)-1,3,2-benzodioxaborole
SMILESCC(Br)B1Oc2ccccc2O1
InChIInChI=1S/C8H8BBrO2/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,1H3
InChIKeyGOWHYKXPWSSCKO-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoethyl)-1,3,2-benzodioxaborole?
The IUPAC name of 2-(1-bromoethyl)-1,3,2-benzodioxaborole (CID 14922654) is 2-(1-bromoethyl)-1,3,2-benzodioxaborole.
What is the SMILES notation for 2-(1-bromoethyl)-1,3,2-benzodioxaborole?
The canonical SMILES for 2-(1-bromoethyl)-1,3,2-benzodioxaborole is CC(Br)B1Oc2ccccc2O1.
What is the InChIKey of 2-(1-bromoethyl)-1,3,2-benzodioxaborole?
The InChIKey is GOWHYKXPWSSCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BBrO2/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,1H3.
What are the key properties of 2-(1-bromoethyl)-1,3,2-benzodioxaborole?
2-(1-bromoethyl)-1,3,2-benzodioxaborole has a molecular weight of 226.87 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethyl)-1,3,2-benzodioxaborole is sourced from PubChem (CID 14922654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).