6-iodyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

C7H5IO5 — CID 141248343

IUPAC6-iodyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESO=C(O)C12C=CC=CC1(I(=O)=O)O2
InChIInChI=1S/C7H5IO5/c9-5(10)6-3-1-2-4-7(6,13-6)8(11)12/h1-4H,(H,9,10)
InChIKeyUWGTVGREOQMCHD-UHFFFAOYSA-N
MW296.02 g/mol
LogP0.86
Rot. Bonds2

About 6-iodyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

6-iodyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (PubChem CID 141248343) has the molecular formula C7H5IO5 and a molecular weight of 296.02 g/mol. Its IUPAC name is 6-iodyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-iodyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
PubChem CID141248343
Molecular FormulaC7H5IO5
Molecular Weight296.02 g/mol
Exact Mass295.92
IUPAC Name6-iodyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESO=C(O)C12C=CC=CC1(I(=O)=O)O2
InChIInChI=1S/C7H5IO5/c9-5(10)6-3-1-2-4-7(6,13-6)8(11)12/h1-4H,(H,9,10)
InChIKeyUWGTVGREOQMCHD-UHFFFAOYSA-N
XLogP0.86
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.02
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-iodyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-iodyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (CID 141248343) is 6-iodyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-iodyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-iodyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is O=C(O)C12C=CC=CC1(I(=O)=O)O2.
What is the InChIKey of 6-iodyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The InChIKey is UWGTVGREOQMCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5IO5/c9-5(10)6-3-1-2-4-7(6,13-6)8(11)12/h1-4H,(H,9,10).
What are the key properties of 6-iodyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
6-iodyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid has a molecular weight of 296.02 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 141248343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).