[5-(bromomethyl)-2-methoxyphenyl]boronic acid

C8H10BBrO3 — CID 100973715

IUPAC[5-(bromomethyl)-2-methoxyphenyl]boronic acid
SMILESCOc1ccc(CBr)cc1B(O)O
InChIInChI=1S/C8H10BBrO3/c1-13-8-3-2-6(5-10)4-7(8)9(11)12/h2-4,11-12H,5H2,1H3
InChIKeyUDPBCXHOIIYEGL-UHFFFAOYSA-N
MW244.88 g/mol
LogP0.27
Rot. Bonds3

About [5-(bromomethyl)-2-methoxyphenyl]boronic acid

[5-(bromomethyl)-2-methoxyphenyl]boronic acid (PubChem CID 100973715) has the molecular formula C8H10BBrO3 and a molecular weight of 244.88 g/mol. Its IUPAC name is [5-(bromomethyl)-2-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[5-(bromomethyl)-2-methoxyphenyl]boronic acid
PubChem CID100973715
Molecular FormulaC8H10BBrO3
Molecular Weight244.88 g/mol
Exact Mass243.99
IUPAC Name[5-(bromomethyl)-2-methoxyphenyl]boronic acid
SMILESCOc1ccc(CBr)cc1B(O)O
InChIInChI=1S/C8H10BBrO3/c1-13-8-3-2-6(5-10)4-7(8)9(11)12/h2-4,11-12H,5H2,1H3
InChIKeyUDPBCXHOIIYEGL-UHFFFAOYSA-N
XLogP0.27
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.88
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxyphenyl]boronic acid
CID 63692817
[5-(bromomethyl)-2-chlorophenyl]boronic acid
CID 164890727
[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid
CID 90360455
[2-methoxy-5-(2,2,2-trifluoroethoxymethyl)phenyl]boronic acid
CID 54971116
(2-methoxy-5-methylphenyl)boronic acid
CID 2773485
3-borono-4-methoxybenzoic acid
CID 42614541
[2-methoxy-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid
CID 62766582
[5-[[3-ethoxypropyl(methyl)amino]methyl]-2-methoxyphenyl]boronic acid
CID 159937100
[2-methoxy-5-(1H-1,2,4-triazol-5-ylmethyl)phenyl]boronic acid
CID 121216072
[2-methoxy-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]boronic acid
CID 80582060
[5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]boronic acid
CID 62647041
[5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-methoxyphenyl]boronic acid
CID 63635021

Frequently Asked Questions

What is the IUPAC name of [5-(bromomethyl)-2-methoxyphenyl]boronic acid?
The IUPAC name of [5-(bromomethyl)-2-methoxyphenyl]boronic acid (CID 100973715) is [5-(bromomethyl)-2-methoxyphenyl]boronic acid.
What is the SMILES notation for [5-(bromomethyl)-2-methoxyphenyl]boronic acid?
The canonical SMILES for [5-(bromomethyl)-2-methoxyphenyl]boronic acid is COc1ccc(CBr)cc1B(O)O.
What is the InChIKey of [5-(bromomethyl)-2-methoxyphenyl]boronic acid?
The InChIKey is UDPBCXHOIIYEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BBrO3/c1-13-8-3-2-6(5-10)4-7(8)9(11)12/h2-4,11-12H,5H2,1H3.
What are the key properties of [5-(bromomethyl)-2-methoxyphenyl]boronic acid?
[5-(bromomethyl)-2-methoxyphenyl]boronic acid has a molecular weight of 244.88 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(bromomethyl)-2-methoxyphenyl]boronic acid is sourced from PubChem (CID 100973715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).