3-iodocyclooctyne

C8H11I — CID 174879521

IUPAC3-iodocyclooctyne
SMILESIC1C#CCCCCC1
InChIInChI=1S/C8H11I/c9-8-6-4-2-1-3-5-7-8/h8H,1-4,6H2
InChIKeyQEUWABBVZDFXJI-UHFFFAOYSA-N
MW234.08 g/mol
LogP2.76
Rot. Bonds

About 3-iodocyclooctyne

3-iodocyclooctyne (PubChem CID 174879521) has the molecular formula C8H11I and a molecular weight of 234.08 g/mol. Its IUPAC name is 3-iodocyclooctyne.

Molecular Properties

Compound Name3-iodocyclooctyne
PubChem CID174879521
Molecular FormulaC8H11I
Molecular Weight234.08 g/mol
Exact Mass233.99
IUPAC Name3-iodocyclooctyne
SMILESIC1C#CCCCCC1
InChIInChI=1S/C8H11I/c9-8-6-4-2-1-3-5-7-8/h8H,1-4,6H2
InChIKeyQEUWABBVZDFXJI-UHFFFAOYSA-N
XLogP2.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodocyclooctyne?
The IUPAC name of 3-iodocyclooctyne (CID 174879521) is 3-iodocyclooctyne.
What is the SMILES notation for 3-iodocyclooctyne?
The canonical SMILES for 3-iodocyclooctyne is IC1C#CCCCCC1.
What is the InChIKey of 3-iodocyclooctyne?
The InChIKey is QEUWABBVZDFXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11I/c9-8-6-4-2-1-3-5-7-8/h8H,1-4,6H2.
What are the key properties of 3-iodocyclooctyne?
3-iodocyclooctyne has a molecular weight of 234.08 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodocyclooctyne is sourced from PubChem (CID 174879521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).