5-ethyl-5-iodocyclohexa-1,3-diene

C8H11I — CID 70550002

IUPAC5-ethyl-5-iodocyclohexa-1,3-diene
SMILESCCC1(I)C=CC=CC1
InChIInChI=1S/C8H11I/c1-2-8(9)6-4-3-5-7-8/h3-6H,2,7H2,1H3
InChIKeyZQHIGBHVXBKGTE-UHFFFAOYSA-N
MW234.08 g/mol
LogP3.09
Rot. Bonds1

About 5-ethyl-5-iodocyclohexa-1,3-diene

5-ethyl-5-iodocyclohexa-1,3-diene (PubChem CID 70550002) has the molecular formula C8H11I and a molecular weight of 234.08 g/mol. Its IUPAC name is 5-ethyl-5-iodocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethyl-5-iodocyclohexa-1,3-diene
PubChem CID70550002
Molecular FormulaC8H11I
Molecular Weight234.08 g/mol
Exact Mass233.99
IUPAC Name5-ethyl-5-iodocyclohexa-1,3-diene
SMILESCCC1(I)C=CC=CC1
InChIInChI=1S/C8H11I/c1-2-8(9)6-4-3-5-7-8/h3-6H,2,7H2,1H3
InChIKeyZQHIGBHVXBKGTE-UHFFFAOYSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 53.09
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'}

Analyze 5-ethyl-5-iodocyclohexa-1,3-diene 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 5-ethyl-5-iodocyclohexa-1,3-diene?
The IUPAC name of 5-ethyl-5-iodocyclohexa-1,3-diene (CID 70550002) is 5-ethyl-5-iodocyclohexa-1,3-diene.
What is the SMILES notation for 5-ethyl-5-iodocyclohexa-1,3-diene?
The canonical SMILES for 5-ethyl-5-iodocyclohexa-1,3-diene is CCC1(I)C=CC=CC1.
What is the InChIKey of 5-ethyl-5-iodocyclohexa-1,3-diene?
The InChIKey is ZQHIGBHVXBKGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11I/c1-2-8(9)6-4-3-5-7-8/h3-6H,2,7H2,1H3.
What are the key properties of 5-ethyl-5-iodocyclohexa-1,3-diene?
5-ethyl-5-iodocyclohexa-1,3-diene has a molecular weight of 234.08 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-iodocyclohexa-1,3-diene is sourced from PubChem (CID 70550002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).