2-(1-bromoethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C8H16BBrO2 — CID 10399156

IUPAC2-(1-bromoethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(Br)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C8H16BBrO2/c1-6(10)9-11-7(2,3)8(4,5)12-9/h6H,1-5H3
InChIKeyIXIGCDQFDYBWEA-UHFFFAOYSA-N
MW234.93 g/mol
LogP2.40
Rot. Bonds1

About 2-(1-bromoethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(1-bromoethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 10399156) has the molecular formula C8H16BBrO2 and a molecular weight of 234.93 g/mol. Its IUPAC name is 2-(1-bromoethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(1-bromoethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID10399156
Molecular FormulaC8H16BBrO2
Molecular Weight234.93 g/mol
Exact Mass234.04
IUPAC Name2-(1-bromoethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(Br)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C8H16BBrO2/c1-6(10)9-11-7(2,3)8(4,5)12-9/h6H,1-5H3
InChIKeyIXIGCDQFDYBWEA-UHFFFAOYSA-N
XLogP2.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.93
LogP ≤ 52.40
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'}

Analyze 2-(1-bromoethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(1-bromoethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 10399156) is 2-(1-bromoethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(1-bromoethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(1-bromoethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(Br)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(1-bromoethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is IXIGCDQFDYBWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BBrO2/c1-6(10)9-11-7(2,3)8(4,5)12-9/h6H,1-5H3.
What are the key properties of 2-(1-bromoethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(1-bromoethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 234.93 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 10399156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).