1-azido-4-iodobenzene

C6H4IN3 — CID 3016836

IUPAC1-azido-4-iodobenzene
SMILES[N-]=[N+]=Nc1ccc(I)cc1
InChIInChI=1S/C6H4IN3/c7-5-1-3-6(4-2-5)9-10-8/h1-4H
InChIKeyFJOKWWVZXVTOIR-UHFFFAOYSA-N
MW245.02 g/mol
LogP3.23
Rot. Bonds1

About 1-azido-4-iodobenzene

1-azido-4-iodobenzene (PubChem CID 3016836) has the molecular formula C6H4IN3 and a molecular weight of 245.02 g/mol. Its IUPAC name is 1-azido-4-iodobenzene.

Molecular Properties

Compound Name1-azido-4-iodobenzene
PubChem CID3016836
Molecular FormulaC6H4IN3
Molecular Weight245.02 g/mol
Exact Mass244.94
IUPAC Name1-azido-4-iodobenzene
SMILES[N-]=[N+]=Nc1ccc(I)cc1
InChIInChI=1S/C6H4IN3/c7-5-1-3-6(4-2-5)9-10-8/h1-4H
InChIKeyFJOKWWVZXVTOIR-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-4-iodobenzene?
The IUPAC name of 1-azido-4-iodobenzene (CID 3016836) is 1-azido-4-iodobenzene.
What is the SMILES notation for 1-azido-4-iodobenzene?
The canonical SMILES for 1-azido-4-iodobenzene is [N-]=[N+]=Nc1ccc(I)cc1.
What is the InChIKey of 1-azido-4-iodobenzene?
The InChIKey is FJOKWWVZXVTOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4IN3/c7-5-1-3-6(4-2-5)9-10-8/h1-4H.
What are the key properties of 1-azido-4-iodobenzene?
1-azido-4-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-4-iodobenzene is sourced from PubChem (CID 3016836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).