9-iodo-3H-xanthene

C₁₃H₉IO — CID 174776721

About 9-iodo-3H-xanthene

9-iodo-3H-xanthene (PubChem CID 174776721) has the molecular formula C₁₃H₉IO and a molecular weight of 308.12 g/mol. Its IUPAC name is 9-iodo-3H-xanthene.

Molecular Properties

• Compound Name: 9-iodo-3H-xanthene
• PubChem CID: 174776721
• Molecular Formula: C₁₃H₉IO
• Molecular Weight: 308.12 g/mol
• Exact Mass: 307.97
• IUPAC Name: 9-iodo-3H-xanthene
• SMILES: IC1=C2C=CCC=C2Oc2ccccc21
• InChI: InChI=1S/C13H9IO/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-3,5-8H,4H2
• InChIKey: AGDTWKJNUTXOKO-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.12
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-iodo-3H-xanthene?

The IUPAC name of 9-iodo-3H-xanthene (CID 174776721) is 9-iodo-3H-xanthene.

What is the SMILES notation for 9-iodo-3H-xanthene?

The canonical SMILES for 9-iodo-3H-xanthene is IC1=C2C=CCC=C2Oc2ccccc21.

What is the InChIKey of 9-iodo-3H-xanthene?

The InChIKey is AGDTWKJNUTXOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IO/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-3,5-8H,4H2.

What are the key properties of 9-iodo-3H-xanthene?

9-iodo-3H-xanthene has a molecular weight of 308.12 g/mol, XLogP of 4.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-iodo-3H-xanthene is sourced from PubChem (CID 174776721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174776721 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.