[2-(methoxymethyl)phenyl]boronic acid

C8H11BO3 — CID 3759408

IUPAC[2-(methoxymethyl)phenyl]boronic acid
SMILESCOCc1ccccc1B(O)O
InChIInChI=1S/C8H11BO3/c1-12-6-7-4-2-3-5-8(7)9(10)11/h2-5,10-11H,6H2,1H3
InChIKeyJHPPAFXQJZJGEP-UHFFFAOYSA-N
MW165.98 g/mol
LogP-0.49
Rot. Bonds3

About [2-(methoxymethyl)phenyl]boronic acid

[2-(methoxymethyl)phenyl]boronic acid (PubChem CID 3759408) has the molecular formula C8H11BO3 and a molecular weight of 165.98 g/mol. Its IUPAC name is [2-(methoxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(methoxymethyl)phenyl]boronic acid
PubChem CID3759408
Molecular FormulaC8H11BO3
Molecular Weight165.98 g/mol
Exact Mass166.08
IUPAC Name[2-(methoxymethyl)phenyl]boronic acid
SMILESCOCc1ccccc1B(O)O
InChIInChI=1S/C8H11BO3/c1-12-6-7-4-2-3-5-8(7)9(10)11/h2-5,10-11H,6H2,1H3
InChIKeyJHPPAFXQJZJGEP-UHFFFAOYSA-N
XLogP-0.49
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.98
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(methoxymethyl)phenyl]boronic acid?
The IUPAC name of [2-(methoxymethyl)phenyl]boronic acid (CID 3759408) is [2-(methoxymethyl)phenyl]boronic acid.
What is the SMILES notation for [2-(methoxymethyl)phenyl]boronic acid?
The canonical SMILES for [2-(methoxymethyl)phenyl]boronic acid is COCc1ccccc1B(O)O.
What is the InChIKey of [2-(methoxymethyl)phenyl]boronic acid?
The InChIKey is JHPPAFXQJZJGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BO3/c1-12-6-7-4-2-3-5-8(7)9(10)11/h2-5,10-11H,6H2,1H3.
What are the key properties of [2-(methoxymethyl)phenyl]boronic acid?
[2-(methoxymethyl)phenyl]boronic acid has a molecular weight of 165.98 g/mol, XLogP of -0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxymethyl)phenyl]boronic acid is sourced from PubChem (CID 3759408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).