[1-[(3-bromo-4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]boronic acid

C₁₂H₁₀BBrFNO₃ — CID 145311791

About [1-[(3-bromo-4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]boronic acid

[1-[(3-bromo-4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]boronic acid (PubChem CID 145311791) has the molecular formula C₁₂H₁₀BBrFNO₃ and a molecular weight of 325.93 g/mol. Its IUPAC name is [1-[(3-bromo-4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]boronic acid.

Molecular Properties

• Compound Name: [1-[(3-bromo-4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]boronic acid
• PubChem CID: 145311791
• Molecular Formula: C₁₂H₁₀BBrFNO₃
• Molecular Weight: 325.93 g/mol
• Exact Mass: 324.99
• IUPAC Name: [1-[(3-bromo-4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]boronic acid
• SMILES: O=c1cc(B(O)O)ccn1Cc1ccc(F)c(Br)c1
• InChI: InChI=1S/C12H10BBrFNO3/c14-10-5-8(1-2-11(10)15)7-16-4-3-9(13(18)19)6-12(16)17/h1-6,18-19H,7H2
• InChIKey: GMBHMSFAXNXKJR-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 62.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.93
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromo-4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]boronic acid?

The IUPAC name of [1-[(3-bromo-4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]boronic acid (CID 145311791) is [1-[(3-bromo-4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]boronic acid.

What is the SMILES notation for [1-[(3-bromo-4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]boronic acid?

The canonical SMILES for [1-[(3-bromo-4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]boronic acid is O=c1cc(B(O)O)ccn1Cc1ccc(F)c(Br)c1.

What is the InChIKey of [1-[(3-bromo-4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]boronic acid?

The InChIKey is GMBHMSFAXNXKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BBrFNO3/c14-10-5-8(1-2-11(10)15)7-16-4-3-9(13(18)19)6-12(16)17/h1-6,18-19H,7H2.

What are the key properties of [1-[(3-bromo-4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]boronic acid?

[1-[(3-bromo-4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]boronic acid has a molecular weight of 325.93 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3-bromo-4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]boronic acid is sourced from PubChem (CID 145311791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145311791 — identifiers, structure, computed properties (public domain)

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