3-iodocyclohexene

C6H9I — CID 527572

IUPAC3-iodocyclohexene
SMILESIC1C=CCCC1
InChIInChI=1S/C6H9I/c7-6-4-2-1-3-5-6/h2,4,6H,1,3,5H2
InChIKeyHQZFWVYLQAPSHX-UHFFFAOYSA-N
MW208.04 g/mol
LogP2.53
Rot. Bonds

About 3-iodocyclohexene

3-iodocyclohexene (PubChem CID 527572) has the molecular formula C6H9I and a molecular weight of 208.04 g/mol. Its IUPAC name is 3-iodocyclohexene.

Molecular Properties

Compound Name3-iodocyclohexene
PubChem CID527572
Molecular FormulaC6H9I
Molecular Weight208.04 g/mol
Exact Mass207.97
IUPAC Name3-iodocyclohexene
SMILESIC1C=CCCC1
InChIInChI=1S/C6H9I/c7-6-4-2-1-3-5-6/h2,4,6H,1,3,5H2
InChIKeyHQZFWVYLQAPSHX-UHFFFAOYSA-N
XLogP2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.04
LogP ≤ 52.53
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-iodocyclohexene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-iodocyclohexene?
The IUPAC name of 3-iodocyclohexene (CID 527572) is 3-iodocyclohexene.
What is the SMILES notation for 3-iodocyclohexene?
The canonical SMILES for 3-iodocyclohexene is IC1C=CCCC1.
What is the InChIKey of 3-iodocyclohexene?
The InChIKey is HQZFWVYLQAPSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9I/c7-6-4-2-1-3-5-6/h2,4,6H,1,3,5H2.
What are the key properties of 3-iodocyclohexene?
3-iodocyclohexene has a molecular weight of 208.04 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodocyclohexene is sourced from PubChem (CID 527572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).