4-azido-1-bromo-2-iodobenzene

C6H3BrIN3 — CID 130499474

IUPAC4-azido-1-bromo-2-iodobenzene
SMILES[N-]=[N+]=Nc1ccc(Br)c(I)c1
InChIInChI=1S/C6H3BrIN3/c7-5-2-1-4(10-11-9)3-6(5)8/h1-3H
InChIKeyVDMPYUVEEVUSAV-UHFFFAOYSA-N
MW323.92 g/mol
LogP4.00
Rot. Bonds1

About 4-azido-1-bromo-2-iodobenzene

4-azido-1-bromo-2-iodobenzene (PubChem CID 130499474) has the molecular formula C6H3BrIN3 and a molecular weight of 323.92 g/mol. Its IUPAC name is 4-azido-1-bromo-2-iodobenzene.

Molecular Properties

Compound Name4-azido-1-bromo-2-iodobenzene
PubChem CID130499474
Molecular FormulaC6H3BrIN3
Molecular Weight323.92 g/mol
Exact Mass322.86
IUPAC Name4-azido-1-bromo-2-iodobenzene
SMILES[N-]=[N+]=Nc1ccc(Br)c(I)c1
InChIInChI=1S/C6H3BrIN3/c7-5-2-1-4(10-11-9)3-6(5)8/h1-3H
InChIKeyVDMPYUVEEVUSAV-UHFFFAOYSA-N
XLogP4.00
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.92
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-azido-1-bromo-2-iodobenzene?
The IUPAC name of 4-azido-1-bromo-2-iodobenzene (CID 130499474) is 4-azido-1-bromo-2-iodobenzene.
What is the SMILES notation for 4-azido-1-bromo-2-iodobenzene?
The canonical SMILES for 4-azido-1-bromo-2-iodobenzene is [N-]=[N+]=Nc1ccc(Br)c(I)c1.
What is the InChIKey of 4-azido-1-bromo-2-iodobenzene?
The InChIKey is VDMPYUVEEVUSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrIN3/c7-5-2-1-4(10-11-9)3-6(5)8/h1-3H.
What are the key properties of 4-azido-1-bromo-2-iodobenzene?
4-azido-1-bromo-2-iodobenzene has a molecular weight of 323.92 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-bromo-2-iodobenzene is sourced from PubChem (CID 130499474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).