7-ethyl-8-(iodomethyl)bicyclo[2.2.2]octa-1,3,5-triene

C11H13I — CID 137380230

IUPAC7-ethyl-8-(iodomethyl)bicyclo[2.2.2]octa-1,3,5-triene
SMILESCCC1c2ccc(cc2)C1CI
InChIInChI=1S/C11H13I/c1-2-10-8-3-5-9(6-4-8)11(10)7-12/h3-6,10-11H,2,7H2,1H3
InChIKeyRWVFPCDVMSLVKU-UHFFFAOYSA-N
MW272.13 g/mol
LogP3.71
Rot. Bonds2

About 7-ethyl-8-(iodomethyl)bicyclo[2.2.2]octa-1,3,5-triene

7-ethyl-8-(iodomethyl)bicyclo[2.2.2]octa-1,3,5-triene (PubChem CID 137380230) has the molecular formula C11H13I and a molecular weight of 272.13 g/mol. Its IUPAC name is 7-ethyl-8-(iodomethyl)bicyclo[2.2.2]octa-1,3,5-triene.

Molecular Properties

Compound Name7-ethyl-8-(iodomethyl)bicyclo[2.2.2]octa-1,3,5-triene
PubChem CID137380230
Molecular FormulaC11H13I
Molecular Weight272.13 g/mol
Exact Mass272.01
IUPAC Name7-ethyl-8-(iodomethyl)bicyclo[2.2.2]octa-1,3,5-triene
SMILESCCC1c2ccc(cc2)C1CI
InChIInChI=1S/C11H13I/c1-2-10-8-3-5-9(6-4-8)11(10)7-12/h3-6,10-11H,2,7H2,1H3
InChIKeyRWVFPCDVMSLVKU-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 53.71
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-8-(iodomethyl)bicyclo[2.2.2]octa-1,3,5-triene?
The IUPAC name of 7-ethyl-8-(iodomethyl)bicyclo[2.2.2]octa-1,3,5-triene (CID 137380230) is 7-ethyl-8-(iodomethyl)bicyclo[2.2.2]octa-1,3,5-triene.
What is the SMILES notation for 7-ethyl-8-(iodomethyl)bicyclo[2.2.2]octa-1,3,5-triene?
The canonical SMILES for 7-ethyl-8-(iodomethyl)bicyclo[2.2.2]octa-1,3,5-triene is CCC1c2ccc(cc2)C1CI.
What is the InChIKey of 7-ethyl-8-(iodomethyl)bicyclo[2.2.2]octa-1,3,5-triene?
The InChIKey is RWVFPCDVMSLVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13I/c1-2-10-8-3-5-9(6-4-8)11(10)7-12/h3-6,10-11H,2,7H2,1H3.
What are the key properties of 7-ethyl-8-(iodomethyl)bicyclo[2.2.2]octa-1,3,5-triene?
7-ethyl-8-(iodomethyl)bicyclo[2.2.2]octa-1,3,5-triene has a molecular weight of 272.13 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-8-(iodomethyl)bicyclo[2.2.2]octa-1,3,5-triene is sourced from PubChem (CID 137380230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).