3,3-diiodocyclooctyne

C8H10I2 — CID 87241329

IUPAC3,3-diiodocyclooctyne
SMILESIC1(I)C#CCCCCC1
InChIInChI=1S/C8H10I2/c9-8(10)6-4-2-1-3-5-7-8/h1-4,6H2
InChIKeyGQJNUSGHFGUFAP-UHFFFAOYSA-N
MW359.98 g/mol
LogP3.52
Rot. Bonds

About 3,3-diiodocyclooctyne

3,3-diiodocyclooctyne (PubChem CID 87241329) has the molecular formula C8H10I2 and a molecular weight of 359.98 g/mol. Its IUPAC name is 3,3-diiodocyclooctyne.

Molecular Properties

Compound Name3,3-diiodocyclooctyne
PubChem CID87241329
Molecular FormulaC8H10I2
Molecular Weight359.98 g/mol
Exact Mass359.89
IUPAC Name3,3-diiodocyclooctyne
SMILESIC1(I)C#CCCCCC1
InChIInChI=1S/C8H10I2/c9-8(10)6-4-2-1-3-5-7-8/h1-4,6H2
InChIKeyGQJNUSGHFGUFAP-UHFFFAOYSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.98
LogP ≤ 53.52
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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Related Compounds

cyclooctyne;cyclopropane
CID 175311188
3,3-dichlorocyclohexyne
CID 88520352
cyclohexacosa-1,3,14,16-tetrayne
CID 134978361
azane;3,3-dibenzylcyclooctyne
CID 130455320
(4R)-3,3-difluoro-4-iodocyclooctyne
CID 156533064
cyclononyne;cyclooctyne;bis(2-methylpropane)
CID 164956370
1-iodocyclotridecan-1-amine
CID 134396656
1,5-ditelluracyclotetradeca-6,13-diyne
CID 10927832
1,5-dithiacyclohexadeca-6,15-diyne
CID 11010471
tricyclo[10.3.3.01,12]octadec-6-yne-14,17-dione
CID 10333453
3,3-diphenylcyclooctyne;3-hydroxypyrrolidine-2,5-dione
CID 175477527
1,2-dioxacyclododec-11-yne
CID 139745617

Frequently Asked Questions

What is the IUPAC name of 3,3-diiodocyclooctyne?
The IUPAC name of 3,3-diiodocyclooctyne (CID 87241329) is 3,3-diiodocyclooctyne.
What is the SMILES notation for 3,3-diiodocyclooctyne?
The canonical SMILES for 3,3-diiodocyclooctyne is IC1(I)C#CCCCCC1.
What is the InChIKey of 3,3-diiodocyclooctyne?
The InChIKey is GQJNUSGHFGUFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10I2/c9-8(10)6-4-2-1-3-5-7-8/h1-4,6H2.
What are the key properties of 3,3-diiodocyclooctyne?
3,3-diiodocyclooctyne has a molecular weight of 359.98 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diiodocyclooctyne is sourced from PubChem (CID 87241329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).