5-iodo-6-methyl-7-oxabicyclo[2.2.1]hept-2-ene

C7H9IO — CID 130388080

IUPAC5-iodo-6-methyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC1C2C=CC(O2)C1I
InChIInChI=1S/C7H9IO/c1-4-5-2-3-6(9-5)7(4)8/h2-7H,1H3
InChIKeyRKXLZQAEMVTZHB-UHFFFAOYSA-N
MW236.05 g/mol
LogP1.76
Rot. Bonds

About 5-iodo-6-methyl-7-oxabicyclo[2.2.1]hept-2-ene

5-iodo-6-methyl-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 130388080) has the molecular formula C7H9IO and a molecular weight of 236.05 g/mol. Its IUPAC name is 5-iodo-6-methyl-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-iodo-6-methyl-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID130388080
Molecular FormulaC7H9IO
Molecular Weight236.05 g/mol
Exact Mass235.97
IUPAC Name5-iodo-6-methyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC1C2C=CC(O2)C1I
InChIInChI=1S/C7H9IO/c1-4-5-2-3-6(9-5)7(4)8/h2-7H,1H3
InChIKeyRKXLZQAEMVTZHB-UHFFFAOYSA-N
XLogP1.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.05
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-iodo-6-methyl-7-oxabicyclo[2.2.1]hept-2-ene (CID 130388080) is 5-iodo-6-methyl-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-iodo-6-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-iodo-6-methyl-7-oxabicyclo[2.2.1]hept-2-ene is CC1C2C=CC(O2)C1I.
What is the InChIKey of 5-iodo-6-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is RKXLZQAEMVTZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IO/c1-4-5-2-3-6(9-5)7(4)8/h2-7H,1H3.
What are the key properties of 5-iodo-6-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
5-iodo-6-methyl-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 236.05 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-methyl-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 130388080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).