phenyl(prop-2-ynyl)iodanium

C9H8I+ — CID 102122048

About phenyl(prop-2-ynyl)iodanium

phenyl(prop-2-ynyl)iodanium (PubChem CID 102122048) has the molecular formula C9H8I+ and a molecular weight of 243.07 g/mol. Its IUPAC name is phenyl(prop-2-ynyl)iodanium.

Molecular Properties

• Compound Name: phenyl(prop-2-ynyl)iodanium
• PubChem CID: 102122048
• Molecular Formula: C9H8I+
• Molecular Weight: 243.07 g/mol
• Exact Mass: 242.97
• IUPAC Name: phenyl(prop-2-ynyl)iodanium
• SMILES: C#CC[I+]c1ccccc1
• InChI: InChI=1S/C9H8I/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7H,8H2/q+1
• InChIKey: SZBUZLVAAOEWQR-UHFFFAOYSA-N
• XLogP: -1.42
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	243.07
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenyl(prop-2-ynyl)iodanium?

The IUPAC name of phenyl(prop-2-ynyl)iodanium (CID 102122048) is phenyl(prop-2-ynyl)iodanium.

What is the SMILES notation for phenyl(prop-2-ynyl)iodanium?

The canonical SMILES for phenyl(prop-2-ynyl)iodanium is C#CC[I+]c1ccccc1.

What is the InChIKey of phenyl(prop-2-ynyl)iodanium?

The InChIKey is SZBUZLVAAOEWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8I/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7H,8H2/q+1.

What are the key properties of phenyl(prop-2-ynyl)iodanium?

phenyl(prop-2-ynyl)iodanium has a molecular weight of 243.07 g/mol, XLogP of -1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl(prop-2-ynyl)iodanium is sourced from PubChem (CID 102122048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).