1-(1-iodoethenyl)cyclohexa-1,4-diene

C8H9I — CID 163736524

IUPAC1-(1-iodoethenyl)cyclohexa-1,4-diene
SMILESC=C(I)C1=CCC=CC1
InChIInChI=1S/C8H9I/c1-7(9)8-5-3-2-4-6-8/h2-3,6H,1,4-5H2
InChIKeyLEBSAOLEVFZVKH-UHFFFAOYSA-N
MW232.06 g/mol
LogP3.21
Rot. Bonds1

About 1-(1-iodoethenyl)cyclohexa-1,4-diene

1-(1-iodoethenyl)cyclohexa-1,4-diene (PubChem CID 163736524) has the molecular formula C8H9I and a molecular weight of 232.06 g/mol. Its IUPAC name is 1-(1-iodoethenyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name1-(1-iodoethenyl)cyclohexa-1,4-diene
PubChem CID163736524
Molecular FormulaC8H9I
Molecular Weight232.06 g/mol
Exact Mass231.97
IUPAC Name1-(1-iodoethenyl)cyclohexa-1,4-diene
SMILESC=C(I)C1=CCC=CC1
InChIInChI=1S/C8H9I/c1-7(9)8-5-3-2-4-6-8/h2-3,6H,1,4-5H2
InChIKeyLEBSAOLEVFZVKH-UHFFFAOYSA-N
XLogP3.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.06
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-iodoethenyl)cyclohexa-1,4-diene?
The IUPAC name of 1-(1-iodoethenyl)cyclohexa-1,4-diene (CID 163736524) is 1-(1-iodoethenyl)cyclohexa-1,4-diene.
What is the SMILES notation for 1-(1-iodoethenyl)cyclohexa-1,4-diene?
The canonical SMILES for 1-(1-iodoethenyl)cyclohexa-1,4-diene is C=C(I)C1=CCC=CC1.
What is the InChIKey of 1-(1-iodoethenyl)cyclohexa-1,4-diene?
The InChIKey is LEBSAOLEVFZVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9I/c1-7(9)8-5-3-2-4-6-8/h2-3,6H,1,4-5H2.
What are the key properties of 1-(1-iodoethenyl)cyclohexa-1,4-diene?
1-(1-iodoethenyl)cyclohexa-1,4-diene has a molecular weight of 232.06 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-iodoethenyl)cyclohexa-1,4-diene is sourced from PubChem (CID 163736524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).