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

C12H16BBrO2 — CID 10755376

IUPAC2-(4-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(Br)cc2)OC1(C)C
InChIInChI=1S/C12H16BBrO2/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h5-8H,1-4H3
InChIKeyAZCNDGAXOZWQPV-UHFFFAOYSA-N
MW282.97 g/mol
LogP2.75
Rot. Bonds1

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

2-(4-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 10755376) has the molecular formula C12H16BBrO2 and a molecular weight of 282.97 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID10755376
Molecular FormulaC12H16BBrO2
Molecular Weight282.97 g/mol
Exact Mass282.04
IUPAC Name2-(4-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(Br)cc2)OC1(C)C
InChIInChI=1S/C12H16BBrO2/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h5-8H,1-4H3
InChIKeyAZCNDGAXOZWQPV-UHFFFAOYSA-N
XLogP2.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.97
LogP ≤ 52.75
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)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 10755376) is 2-(4-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(Br)cc2)OC1(C)C.
What is the InChIKey of 2-(4-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is AZCNDGAXOZWQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BBrO2/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h5-8H,1-4H3.
What are the key properties of 2-(4-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 282.97 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 10755376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).