2-(4-bromobutyl)-6-methoxypyridazin-3-one

C₉H₁₃BrN₂O₂ — CID 105061596

About 2-(4-bromobutyl)-6-methoxypyridazin-3-one

2-(4-bromobutyl)-6-methoxypyridazin-3-one (PubChem CID 105061596) has the molecular formula C₉H₁₃BrN₂O₂ and a molecular weight of 261.12 g/mol. Its IUPAC name is 2-(4-bromobutyl)-6-methoxypyridazin-3-one.

Molecular Properties

• Compound Name: 2-(4-bromobutyl)-6-methoxypyridazin-3-one
• PubChem CID: 105061596
• Molecular Formula: C₉H₁₃BrN₂O₂
• Molecular Weight: 261.12 g/mol
• Exact Mass: 260.02
• IUPAC Name: 2-(4-bromobutyl)-6-methoxypyridazin-3-one
• SMILES: COc1ccc(=O)n(CCCCBr)n1
• InChI: InChI=1S/C9H13BrN2O2/c1-14-8-4-5-9(13)12(11-8)7-3-2-6-10/h4-5H,2-3,6-7H2,1H3
• InChIKey: QMVFQYCPLSJPLQ-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	261.12
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutyl)-6-methoxypyridazin-3-one?

The IUPAC name of 2-(4-bromobutyl)-6-methoxypyridazin-3-one (CID 105061596) is 2-(4-bromobutyl)-6-methoxypyridazin-3-one.

What is the SMILES notation for 2-(4-bromobutyl)-6-methoxypyridazin-3-one?

The canonical SMILES for 2-(4-bromobutyl)-6-methoxypyridazin-3-one is COc1ccc(=O)n(CCCCBr)n1.

What is the InChIKey of 2-(4-bromobutyl)-6-methoxypyridazin-3-one?

The InChIKey is QMVFQYCPLSJPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-14-8-4-5-9(13)12(11-8)7-3-2-6-10/h4-5H,2-3,6-7H2,1H3.

What are the key properties of 2-(4-bromobutyl)-6-methoxypyridazin-3-one?

2-(4-bromobutyl)-6-methoxypyridazin-3-one has a molecular weight of 261.12 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromobutyl)-6-methoxypyridazin-3-one is sourced from PubChem (CID 105061596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 105061596 — identifiers, structure, computed properties (public domain)

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