9-iodo-3H-xanthene

C13H9IO — CID 174776721

IUPAC9-iodo-3H-xanthene
SMILESIC1=C2C=CCC=C2Oc2ccccc21
InChIInChI=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
InChIKeyAGDTWKJNUTXOKO-UHFFFAOYSA-N
MW308.12 g/mol
LogP4.07
Rot. Bonds

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 Name9-iodo-3H-xanthene
PubChem CID174776721
Molecular FormulaC13H9IO
Molecular Weight308.12 g/mol
Exact Mass307.97
IUPAC Name9-iodo-3H-xanthene
SMILESIC1=C2C=CCC=C2Oc2ccccc21
InChIInChI=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
InChIKeyAGDTWKJNUTXOKO-UHFFFAOYSA-N
XLogP4.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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).