bromooxy-(2-methoxyphenyl)borinic acid

C7H8BBrO3 — CID 174742163

IUPACbromooxy-(2-methoxyphenyl)borinic acid
SMILESCOc1ccccc1B(O)OBr
InChIInChI=1S/C7H8BBrO3/c1-11-7-5-3-2-4-6(7)8(10)12-9/h2-5,10H,1H3
InChIKeyCMDMPJOSDNDSFQ-UHFFFAOYSA-N
MW230.85 g/mol
LogP0.71
Rot. Bonds3

About bromooxy-(2-methoxyphenyl)borinic acid

bromooxy-(2-methoxyphenyl)borinic acid (PubChem CID 174742163) has the molecular formula C7H8BBrO3 and a molecular weight of 230.85 g/mol. Its IUPAC name is bromooxy-(2-methoxyphenyl)borinic acid.

Molecular Properties

Compound Namebromooxy-(2-methoxyphenyl)borinic acid
PubChem CID174742163
Molecular FormulaC7H8BBrO3
Molecular Weight230.85 g/mol
Exact Mass229.97
IUPAC Namebromooxy-(2-methoxyphenyl)borinic acid
SMILESCOc1ccccc1B(O)OBr
InChIInChI=1S/C7H8BBrO3/c1-11-7-5-3-2-4-6(7)8(10)12-9/h2-5,10H,1H3
InChIKeyCMDMPJOSDNDSFQ-UHFFFAOYSA-N
XLogP0.71
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.85
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxyphenyl)boronic acid
CID 2733958
aminooxy-(2-methoxyphenyl)borinic acid
CID 141379819
chlorooxy-(2-methoxyphenyl)borinic acid
CID 141079406
(2-methoxyphenyl)boronic acid;toluene
CID 159956839
butoxy-(2-methoxyphenyl)borinic acid
CID 174770895
(2-methoxyphenyl)boronic acid;(2,3,4,5,6-pentafluorophenyl)boronic acid
CID 172849713
2-methoxyphenol;molecular bromine
CID 141484212
1,2-dimethoxybenzene;dihydrochloride
CID 19834650
azane;1,2-dimethoxybenzene
CID 174437926
[2-(2-bromo-4,5-dimethoxyphenyl)phenyl]boronic acid
CID 135042244
azane;2-methoxyphenol
CID 172717837
(2-methoxyphenyl)borinic acid
CID 143998271

Frequently Asked Questions

What is the IUPAC name of bromooxy-(2-methoxyphenyl)borinic acid?
The IUPAC name of bromooxy-(2-methoxyphenyl)borinic acid (CID 174742163) is bromooxy-(2-methoxyphenyl)borinic acid.
What is the SMILES notation for bromooxy-(2-methoxyphenyl)borinic acid?
The canonical SMILES for bromooxy-(2-methoxyphenyl)borinic acid is COc1ccccc1B(O)OBr.
What is the InChIKey of bromooxy-(2-methoxyphenyl)borinic acid?
The InChIKey is CMDMPJOSDNDSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BBrO3/c1-11-7-5-3-2-4-6(7)8(10)12-9/h2-5,10H,1H3.
What are the key properties of bromooxy-(2-methoxyphenyl)borinic acid?
bromooxy-(2-methoxyphenyl)borinic acid has a molecular weight of 230.85 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromooxy-(2-methoxyphenyl)borinic acid is sourced from PubChem (CID 174742163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).