2-(3-bromo-2,6-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H20BBrO4 — CID 138987118

IUPAC2-(3-bromo-2,6-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(Br)c(OC)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H20BBrO4/c1-13(2)14(3,4)20-15(19-13)11-10(17-5)8-7-9(16)12(11)18-6/h7-8H,1-6H3
InChIKeyHQAGPTALWGIIKC-UHFFFAOYSA-N
MW343.03 g/mol
LogP2.77
Rot. Bonds3

About 2-(3-bromo-2,6-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-bromo-2,6-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 138987118) has the molecular formula C14H20BBrO4 and a molecular weight of 343.03 g/mol. Its IUPAC name is 2-(3-bromo-2,6-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-bromo-2,6-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID138987118
Molecular FormulaC14H20BBrO4
Molecular Weight343.03 g/mol
Exact Mass342.06
IUPAC Name2-(3-bromo-2,6-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(Br)c(OC)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H20BBrO4/c1-13(2)14(3,4)20-15(19-13)11-10(17-5)8-7-9(16)12(11)18-6/h7-8H,1-6H3
InChIKeyHQAGPTALWGIIKC-UHFFFAOYSA-N
XLogP2.77
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.03
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915525
2-(6-methoxy-1-benzofuran-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166057676
2-bromo-1,3,5-trimethoxybenzene;4,4,5,5-tetramethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborolane
CID 159386589
2-(3-bromo-2-ethoxy-6-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164891291
2-(6-bromo-3-ethoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164512724
2-fluoro-4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 164892346
[3-methoxy-2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-dimethylsilane
CID 102407946
CID 119078132
CID 119078132
2-(2-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 91800309
2,3-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 127263682
2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121004358
2-(2-bromo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135057850

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-bromo-2,6-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 138987118) is 2-(3-bromo-2,6-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-bromo-2,6-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-bromo-2,6-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1ccc(Br)c(OC)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(3-bromo-2,6-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HQAGPTALWGIIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BBrO4/c1-13(2)14(3,4)20-15(19-13)11-10(17-5)8-7-9(16)12(11)18-6/h7-8H,1-6H3.
What are the key properties of 2-(3-bromo-2,6-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-bromo-2,6-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 343.03 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,6-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 138987118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).