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

C7H5IO3 — CID 141177164

IUPAC6-iodo-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESO=C(O)C12C=CC=CC1(I)O2
InChIInChI=1S/C7H5IO3/c8-7-4-2-1-3-6(7,11-7)5(9)10/h1-4H,(H,9,10)
InChIKeyLTCXPXCDTSQXCV-UHFFFAOYSA-N
MW264.02 g/mol
LogP1.10
Rot. Bonds1

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

6-iodo-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (PubChem CID 141177164) has the molecular formula C7H5IO3 and a molecular weight of 264.02 g/mol. Its IUPAC name is 6-iodo-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-iodo-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
PubChem CID141177164
Molecular FormulaC7H5IO3
Molecular Weight264.02 g/mol
Exact Mass263.93
IUPAC Name6-iodo-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESO=C(O)C12C=CC=CC1(I)O2
InChIInChI=1S/C7H5IO3/c8-7-4-2-1-3-6(7,11-7)5(9)10/h1-4H,(H,9,10)
InChIKeyLTCXPXCDTSQXCV-UHFFFAOYSA-N
XLogP1.10
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.02
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

Salicylic acid oxide
CID 129827240
6-Chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 169086023
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
6-Iodooxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141038282
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
4-Methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141179111
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

Frequently Asked Questions

What is the IUPAC name of 6-iodo-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-iodo-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (CID 141177164) is 6-iodo-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-iodo-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-iodo-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is O=C(O)C12C=CC=CC1(I)O2.
What is the InChIKey of 6-iodo-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The InChIKey is LTCXPXCDTSQXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5IO3/c8-7-4-2-1-3-6(7,11-7)5(9)10/h1-4H,(H,9,10).
What are the key properties of 6-iodo-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
6-iodo-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid has a molecular weight of 264.02 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 141177164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).