1-azido-2-iodobenzene

C6H4IN3 — CID 12735295

IUPAC1-azido-2-iodobenzene
SMILES[N-]=[N+]=Nc1ccccc1I
InChIInChI=1S/C6H4IN3/c7-5-3-1-2-4-6(5)9-10-8/h1-4H
InChIKeyIITGPSFCXXSGJG-UHFFFAOYSA-N
MW245.02 g/mol
LogP3.23
Rot. Bonds1

About 1-azido-2-iodobenzene

1-azido-2-iodobenzene (PubChem CID 12735295) has the molecular formula C6H4IN3 and a molecular weight of 245.02 g/mol. Its IUPAC name is 1-azido-2-iodobenzene.

Molecular Properties

Compound Name1-azido-2-iodobenzene
PubChem CID12735295
Molecular FormulaC6H4IN3
Molecular Weight245.02 g/mol
Exact Mass244.94
IUPAC Name1-azido-2-iodobenzene
SMILES[N-]=[N+]=Nc1ccccc1I
InChIInChI=1S/C6H4IN3/c7-5-3-1-2-4-6(5)9-10-8/h1-4H
InChIKeyIITGPSFCXXSGJG-UHFFFAOYSA-N
XLogP3.23
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.02
LogP ≤ 53.23
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 1-azido-2-iodobenzene?
The IUPAC name of 1-azido-2-iodobenzene (CID 12735295) is 1-azido-2-iodobenzene.
What is the SMILES notation for 1-azido-2-iodobenzene?
The canonical SMILES for 1-azido-2-iodobenzene is [N-]=[N+]=Nc1ccccc1I.
What is the InChIKey of 1-azido-2-iodobenzene?
The InChIKey is IITGPSFCXXSGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4IN3/c7-5-3-1-2-4-6(5)9-10-8/h1-4H.
What are the key properties of 1-azido-2-iodobenzene?
1-azido-2-iodobenzene has a molecular weight of 245.02 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-2-iodobenzene is sourced from PubChem (CID 12735295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).