[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid

C₁₃H₁₃BCl₂N₂O₄ — CID 155637453

About [3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid

[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid (PubChem CID 155637453) has the molecular formula C₁₃H₁₃BCl₂N₂O₄ and a molecular weight of 342.98 g/mol. Its IUPAC name is [3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid
• PubChem CID: 155637453
• Molecular Formula: C₁₃H₁₃BCl₂N₂O₄
• Molecular Weight: 342.98 g/mol
• Exact Mass: 342.03
• IUPAC Name: [3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid
• SMILES: CC(C)c1cc(Oc2c(Cl)cc(B(O)O)cc2Cl)n[nH]c1=O
• InChI: InChI=1S/C13H13BCl2N2O4/c1-6(2)8-5-11(17-18-13(8)19)22-12-9(15)3-7(14(20)21)4-10(12)16/h3-6,20-21H,1-2H3,(H,18,19)
• InChIKey: MIWIRPLZCCJZKO-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 95.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.98
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid?

The IUPAC name of [3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid (CID 155637453) is [3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid.

What is the SMILES notation for [3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid?

The canonical SMILES for [3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid is CC(C)c1cc(Oc2c(Cl)cc(B(O)O)cc2Cl)n[nH]c1=O.

What is the InChIKey of [3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid?

The InChIKey is MIWIRPLZCCJZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BCl2N2O4/c1-6(2)8-5-11(17-18-13(8)19)22-12-9(15)3-7(14(20)21)4-10(12)16/h3-6,20-21H,1-2H3,(H,18,19).

What are the key properties of [3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid?

[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid has a molecular weight of 342.98 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid is sourced from PubChem (CID 155637453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155637453 — identifiers, structure, computed properties (public domain)

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