4-[(2-bromo-4-pyridinyl)methyl]benzonitrile

C₁₃H₉BrN₂ — CID 156871097

About 4-[(2-bromo-4-pyridinyl)methyl]benzonitrile

4-[(2-bromo-4-pyridinyl)methyl]benzonitrile (PubChem CID 156871097) has the molecular formula C₁₃H₉BrN₂ and a molecular weight of 273.13 g/mol. Its IUPAC name is 4-[(2-bromo-4-pyridinyl)methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(2-bromo-4-pyridinyl)methyl]benzonitrile
• PubChem CID: 156871097
• Molecular Formula: C₁₃H₉BrN₂
• Molecular Weight: 273.13 g/mol
• Exact Mass: 271.99
• IUPAC Name: 4-[(2-bromo-4-pyridinyl)methyl]benzonitrile
• SMILES: N#Cc1ccc(Cc2ccnc(Br)c2)cc1
• InChI: InChI=1S/C13H9BrN2/c14-13-8-12(5-6-16-13)7-10-1-3-11(9-15)4-2-10/h1-6,8H,7H2
• InChIKey: GNNYYIOJSOMLTK-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 36.68 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	273.13
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-pyridinyl)methyl]benzonitrile?

The IUPAC name of 4-[(2-bromo-4-pyridinyl)methyl]benzonitrile (CID 156871097) is 4-[(2-bromo-4-pyridinyl)methyl]benzonitrile.

What is the SMILES notation for 4-[(2-bromo-4-pyridinyl)methyl]benzonitrile?

The canonical SMILES for 4-[(2-bromo-4-pyridinyl)methyl]benzonitrile is N#Cc1ccc(Cc2ccnc(Br)c2)cc1.

What is the InChIKey of 4-[(2-bromo-4-pyridinyl)methyl]benzonitrile?

The InChIKey is GNNYYIOJSOMLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2/c14-13-8-12(5-6-16-13)7-10-1-3-11(9-15)4-2-10/h1-6,8H,7H2.

What are the key properties of 4-[(2-bromo-4-pyridinyl)methyl]benzonitrile?

4-[(2-bromo-4-pyridinyl)methyl]benzonitrile has a molecular weight of 273.13 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-bromo-4-pyridinyl)methyl]benzonitrile is sourced from PubChem (CID 156871097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156871097 — identifiers, structure, computed properties (public domain)

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