(3-bromo-2-methoxy-5-methylphenyl)boronic acid

C8H10BBrO3 — CID 4195533

IUPAC(3-bromo-2-methoxy-5-methylphenyl)boronic acid
SMILESCOc1c(Br)cc(C)cc1B(O)O
InChIInChI=1S/C8H10BBrO3/c1-5-3-6(9(11)12)8(13-2)7(10)4-5/h3-4,11-12H,1-2H3
InChIKeyWHQCYDMSPACJBE-UHFFFAOYSA-N
MW244.88 g/mol
LogP0.45
Rot. Bonds2

About (3-bromo-2-methoxy-5-methylphenyl)boronic acid

(3-bromo-2-methoxy-5-methylphenyl)boronic acid (PubChem CID 4195533) has the molecular formula C8H10BBrO3 and a molecular weight of 244.88 g/mol. Its IUPAC name is (3-bromo-2-methoxy-5-methylphenyl)boronic acid.

Molecular Properties

Compound Name(3-bromo-2-methoxy-5-methylphenyl)boronic acid
PubChem CID4195533
Molecular FormulaC8H10BBrO3
Molecular Weight244.88 g/mol
Exact Mass243.99
IUPAC Name(3-bromo-2-methoxy-5-methylphenyl)boronic acid
SMILESCOc1c(Br)cc(C)cc1B(O)O
InChIInChI=1S/C8H10BBrO3/c1-5-3-6(9(11)12)8(13-2)7(10)4-5/h3-4,11-12H,1-2H3
InChIKeyWHQCYDMSPACJBE-UHFFFAOYSA-N
XLogP0.45
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.88
LogP ≤ 50.45
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 (3-bromo-2-methoxy-5-methylphenyl)boronic acid?
The IUPAC name of (3-bromo-2-methoxy-5-methylphenyl)boronic acid (CID 4195533) is (3-bromo-2-methoxy-5-methylphenyl)boronic acid.
What is the SMILES notation for (3-bromo-2-methoxy-5-methylphenyl)boronic acid?
The canonical SMILES for (3-bromo-2-methoxy-5-methylphenyl)boronic acid is COc1c(Br)cc(C)cc1B(O)O.
What is the InChIKey of (3-bromo-2-methoxy-5-methylphenyl)boronic acid?
The InChIKey is WHQCYDMSPACJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BBrO3/c1-5-3-6(9(11)12)8(13-2)7(10)4-5/h3-4,11-12H,1-2H3.
What are the key properties of (3-bromo-2-methoxy-5-methylphenyl)boronic acid?
(3-bromo-2-methoxy-5-methylphenyl)boronic acid has a molecular weight of 244.88 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methoxy-5-methylphenyl)boronic acid is sourced from PubChem (CID 4195533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).