2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile

C₁₆H₁₂Br₂N₂O — CID 107276684

About 2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile

2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile (PubChem CID 107276684) has the molecular formula C₁₆H₁₂Br₂N₂O and a molecular weight of 408.09 g/mol. Its IUPAC name is 2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile.

Molecular Properties

• Compound Name: 2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile
• PubChem CID: 107276684
• Molecular Formula: C₁₆H₁₂Br₂N₂O
• Molecular Weight: 408.09 g/mol
• Exact Mass: 405.93
• IUPAC Name: 2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile
• SMILES: N#Cc1ccc(NCc2cc(Br)cc3c2OCC3)cc1Br
• InChI: InChI=1S/C16H12Br2N2O/c17-13-5-10-3-4-21-16(10)12(6-13)9-20-14-2-1-11(8-19)15(18)7-14/h1-2,5-7,20H,3-4,9H2
• InChIKey: YRPLWUOTKANTDE-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 45.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.09
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile?

The IUPAC name of 2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile (CID 107276684) is 2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile.

What is the SMILES notation for 2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile?

The canonical SMILES for 2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile is N#Cc1ccc(NCc2cc(Br)cc3c2OCC3)cc1Br.

What is the InChIKey of 2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile?

The InChIKey is YRPLWUOTKANTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2N2O/c17-13-5-10-3-4-21-16(10)12(6-13)9-20-14-2-1-11(8-19)15(18)7-14/h1-2,5-7,20H,3-4,9H2.

What are the key properties of 2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile?

2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile has a molecular weight of 408.09 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile is sourced from PubChem (CID 107276684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107276684 — identifiers, structure, computed properties (public domain)

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