2-[3-(2-bromophenyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H22BBrO2 — CID 164510866

IUPAC2-[3-(2-bromophenyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C23CC(c4ccccc4Br)(C2)C3)OC1(C)C
InChIInChI=1S/C17H22BBrO2/c1-14(2)15(3,4)21-18(20-14)17-9-16(10-17,11-17)12-7-5-6-8-13(12)19/h5-8H,9-11H2,1-4H3
InChIKeyYIKDEKIGYCTFIV-UHFFFAOYSA-N
MW349.08 g/mol
LogP4.72
Rot. Bonds2

About 2-[3-(2-bromophenyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(2-bromophenyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 164510866) has the molecular formula C17H22BBrO2 and a molecular weight of 349.08 g/mol. Its IUPAC name is 2-[3-(2-bromophenyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(2-bromophenyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID164510866
Molecular FormulaC17H22BBrO2
Molecular Weight349.08 g/mol
Exact Mass348.09
IUPAC Name2-[3-(2-bromophenyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C23CC(c4ccccc4Br)(C2)C3)OC1(C)C
InChIInChI=1S/C17H22BBrO2/c1-14(2)15(3,4)21-18(20-14)17-9-16(10-17,11-17)12-7-5-6-8-13(12)19/h5-8H,9-11H2,1-4H3
InChIKeyYIKDEKIGYCTFIV-UHFFFAOYSA-N
XLogP4.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.08
LogP ≤ 54.72
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-[3-(2-bromophenyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(2-bromophenyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 164510866) is 2-[3-(2-bromophenyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(2-bromophenyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(2-bromophenyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C23CC(c4ccccc4Br)(C2)C3)OC1(C)C.
What is the InChIKey of 2-[3-(2-bromophenyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YIKDEKIGYCTFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BBrO2/c1-14(2)15(3,4)21-18(20-14)17-9-16(10-17,11-17)12-7-5-6-8-13(12)19/h5-8H,9-11H2,1-4H3.
What are the key properties of 2-[3-(2-bromophenyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-(2-bromophenyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 349.08 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromophenyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 164510866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).