4-bromo-2-(difluoromethoxy)-5-nitropyridine

C₆H₃BrF₂N₂O₃ — CID 118800660

About 4-bromo-2-(difluoromethoxy)-5-nitropyridine

4-bromo-2-(difluoromethoxy)-5-nitropyridine (PubChem CID 118800660) has the molecular formula C₆H₃BrF₂N₂O₃ and a molecular weight of 269.00 g/mol. Its IUPAC name is 4-bromo-2-(difluoromethoxy)-5-nitropyridine.

Molecular Properties

• Compound Name: 4-bromo-2-(difluoromethoxy)-5-nitropyridine
• PubChem CID: 118800660
• Molecular Formula: C₆H₃BrF₂N₂O₃
• Molecular Weight: 269.00 g/mol
• Exact Mass: 267.93
• IUPAC Name: 4-bromo-2-(difluoromethoxy)-5-nitropyridine
• SMILES: O=[N+]([O-])c1cnc(OC(F)F)cc1Br
• InChI: InChI=1S/C6H3BrF2N2O3/c7-3-1-5(14-6(8)9)10-2-4(3)11(12)13/h1-2,6H
• InChIKey: IFCGYHJIKUCHHZ-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 65.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	269.00
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(difluoromethoxy)-5-nitropyridine?

The IUPAC name of 4-bromo-2-(difluoromethoxy)-5-nitropyridine (CID 118800660) is 4-bromo-2-(difluoromethoxy)-5-nitropyridine.

What is the SMILES notation for 4-bromo-2-(difluoromethoxy)-5-nitropyridine?

The canonical SMILES for 4-bromo-2-(difluoromethoxy)-5-nitropyridine is O=[N+]([O-])c1cnc(OC(F)F)cc1Br.

What is the InChIKey of 4-bromo-2-(difluoromethoxy)-5-nitropyridine?

The InChIKey is IFCGYHJIKUCHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrF2N2O3/c7-3-1-5(14-6(8)9)10-2-4(3)11(12)13/h1-2,6H.

What are the key properties of 4-bromo-2-(difluoromethoxy)-5-nitropyridine?

4-bromo-2-(difluoromethoxy)-5-nitropyridine has a molecular weight of 269.00 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-(difluoromethoxy)-5-nitropyridine is sourced from PubChem (CID 118800660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118800660 — identifiers, structure, computed properties (public domain)

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