1-iodocyclohexa-1,3-diene

C6H7I — CID 527549

IUPAC1-iodocyclohexa-1,3-diene
SMILESIC1=CC=CCC1
InChIInChI=1S/C6H7I/c7-6-4-2-1-3-5-6/h1-2,4H,3,5H2
InChIKeyZWRMMMHEMAELAF-UHFFFAOYSA-N
MW206.03 g/mol
LogP2.66
Rot. Bonds

About 1-iodocyclohexa-1,3-diene

1-iodocyclohexa-1,3-diene (PubChem CID 527549) has the molecular formula C6H7I and a molecular weight of 206.03 g/mol. Its IUPAC name is 1-iodocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-iodocyclohexa-1,3-diene
PubChem CID527549
Molecular FormulaC6H7I
Molecular Weight206.03 g/mol
Exact Mass205.96
IUPAC Name1-iodocyclohexa-1,3-diene
SMILESIC1=CC=CCC1
InChIInChI=1S/C6H7I/c7-6-4-2-1-3-5-6/h1-2,4H,3,5H2
InChIKeyZWRMMMHEMAELAF-UHFFFAOYSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.03
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodocyclohexa-1,3-diene?
The IUPAC name of 1-iodocyclohexa-1,3-diene (CID 527549) is 1-iodocyclohexa-1,3-diene.
What is the SMILES notation for 1-iodocyclohexa-1,3-diene?
The canonical SMILES for 1-iodocyclohexa-1,3-diene is IC1=CC=CCC1.
What is the InChIKey of 1-iodocyclohexa-1,3-diene?
The InChIKey is ZWRMMMHEMAELAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7I/c7-6-4-2-1-3-5-6/h1-2,4H,3,5H2.
What are the key properties of 1-iodocyclohexa-1,3-diene?
1-iodocyclohexa-1,3-diene has a molecular weight of 206.03 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodocyclohexa-1,3-diene is sourced from PubChem (CID 527549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).