(2-bromo-4-propan-2-ylphenyl)boronic acid

C9H12BBrO2 — CID 53216504

IUPAC(2-bromo-4-propan-2-ylphenyl)boronic acid
SMILESCC(C)c1ccc(B(O)O)c(Br)c1
InChIInChI=1S/C9H12BBrO2/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h3-6,12-13H,1-2H3
InChIKeyYEHIZUUXYLXRNS-UHFFFAOYSA-N
MW242.91 g/mol
LogP1.25
Rot. Bonds2

About (2-bromo-4-propan-2-ylphenyl)boronic acid

(2-bromo-4-propan-2-ylphenyl)boronic acid (PubChem CID 53216504) has the molecular formula C9H12BBrO2 and a molecular weight of 242.91 g/mol. Its IUPAC name is (2-bromo-4-propan-2-ylphenyl)boronic acid.

Molecular Properties

Compound Name(2-bromo-4-propan-2-ylphenyl)boronic acid
PubChem CID53216504
Molecular FormulaC9H12BBrO2
Molecular Weight242.91 g/mol
Exact Mass242.01
IUPAC Name(2-bromo-4-propan-2-ylphenyl)boronic acid
SMILESCC(C)c1ccc(B(O)O)c(Br)c1
InChIInChI=1S/C9H12BBrO2/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h3-6,12-13H,1-2H3
InChIKeyYEHIZUUXYLXRNS-UHFFFAOYSA-N
XLogP1.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.91
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-bromo-4-propan-2-ylphenyl)boronic acid?
The IUPAC name of (2-bromo-4-propan-2-ylphenyl)boronic acid (CID 53216504) is (2-bromo-4-propan-2-ylphenyl)boronic acid.
What is the SMILES notation for (2-bromo-4-propan-2-ylphenyl)boronic acid?
The canonical SMILES for (2-bromo-4-propan-2-ylphenyl)boronic acid is CC(C)c1ccc(B(O)O)c(Br)c1.
What is the InChIKey of (2-bromo-4-propan-2-ylphenyl)boronic acid?
The InChIKey is YEHIZUUXYLXRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BBrO2/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h3-6,12-13H,1-2H3.
What are the key properties of (2-bromo-4-propan-2-ylphenyl)boronic acid?
(2-bromo-4-propan-2-ylphenyl)boronic acid has a molecular weight of 242.91 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-propan-2-ylphenyl)boronic acid is sourced from PubChem (CID 53216504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).