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

C7H5IO4 — CID 141038282

IUPAC6-iodooxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESO=C(O)C12C=CC=CC1(OI)O2
InChIInChI=1S/C7H5IO4/c8-12-7-4-2-1-3-6(7,11-7)5(9)10/h1-4H,(H,9,10)
InChIKeyWTSLLQWBZVCIAD-UHFFFAOYSA-N
MW280.02 g/mol
LogP1.03
Rot. Bonds2

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

6-iodooxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (PubChem CID 141038282) has the molecular formula C7H5IO4 and a molecular weight of 280.02 g/mol. Its IUPAC name is 6-iodooxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-iodooxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
PubChem CID141038282
Molecular FormulaC7H5IO4
Molecular Weight280.02 g/mol
Exact Mass279.92
IUPAC Name6-iodooxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESO=C(O)C12C=CC=CC1(OI)O2
InChIInChI=1S/C7H5IO4/c8-12-7-4-2-1-3-6(7,11-7)5(9)10/h1-4H,(H,9,10)
InChIKeyWTSLLQWBZVCIAD-UHFFFAOYSA-N
XLogP1.03
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.02
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Salicylic acid oxide
CID 129827240
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 12414266
6-Methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 12488877
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid;dihydrate
CID 140116736
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylic acid
CID 140970542
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1-carboperoxoic acid
CID 141009870
4-Hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141109529
3,6-Dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141165627
6-Iodo-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141177164
6-Iodyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141248343
6-Carbonoperoxoyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 154641602
6-Hydroperoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 172232357

Frequently Asked Questions

What is the IUPAC name of 6-iodooxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-iodooxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (CID 141038282) is 6-iodooxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-iodooxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-iodooxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is O=C(O)C12C=CC=CC1(OI)O2.
What is the InChIKey of 6-iodooxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The InChIKey is WTSLLQWBZVCIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5IO4/c8-12-7-4-2-1-3-6(7,11-7)5(9)10/h1-4H,(H,9,10).
What are the key properties of 6-iodooxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
6-iodooxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid has a molecular weight of 280.02 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodooxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 141038282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).