2-(2,4-dibromo-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H17BBr2O2 — CID 71258040

IUPAC2-(2,4-dibromo-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1c(Br)ccc(B2OC(C)(C)C(C)(C)O2)c1Br
InChIInChI=1S/C13H17BBr2O2/c1-8-10(15)7-6-9(11(8)16)14-17-12(2,3)13(4,5)18-14/h6-7H,1-5H3
InChIKeyQFVGJCLAGVIZPU-UHFFFAOYSA-N
MW375.90 g/mol
LogP3.82
Rot. Bonds1

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

2-(2,4-dibromo-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 71258040) has the molecular formula C13H17BBr2O2 and a molecular weight of 375.90 g/mol. Its IUPAC name is 2-(2,4-dibromo-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2,4-dibromo-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID71258040
Molecular FormulaC13H17BBr2O2
Molecular Weight375.90 g/mol
Exact Mass373.97
IUPAC Name2-(2,4-dibromo-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1c(Br)ccc(B2OC(C)(C)C(C)(C)O2)c1Br
InChIInChI=1S/C13H17BBr2O2/c1-8-10(15)7-6-9(11(8)16)14-17-12(2,3)13(4,5)18-14/h6-7H,1-5H3
InChIKeyQFVGJCLAGVIZPU-UHFFFAOYSA-N
XLogP3.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 53.82
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-(2,4-dibromo-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2,4-dibromo-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 71258040) is 2-(2,4-dibromo-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2,4-dibromo-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2,4-dibromo-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1c(Br)ccc(B2OC(C)(C)C(C)(C)O2)c1Br.
What is the InChIKey of 2-(2,4-dibromo-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QFVGJCLAGVIZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BBr2O2/c1-8-10(15)7-6-9(11(8)16)14-17-12(2,3)13(4,5)18-14/h6-7H,1-5H3.
What are the key properties of 2-(2,4-dibromo-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2,4-dibromo-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 375.90 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromo-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 71258040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).