2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

C9H9IO4 — CID 548743

IUPAC2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESO=C(O)C1C2CC3C(OC(=O)C31)C2I
InChIInChI=1S/C9H9IO4/c10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6/h2-7H,1H2,(H,11,12)
InChIKeyNHGLFZIQXAGSGN-UHFFFAOYSA-N
MW308.07 g/mol
LogP0.68
Rot. Bonds1

About 2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (PubChem CID 548743) has the molecular formula C9H9IO4 and a molecular weight of 308.07 g/mol. Its IUPAC name is 2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.

Molecular Properties

Compound Name2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
PubChem CID548743
Molecular FormulaC9H9IO4
Molecular Weight308.07 g/mol
Exact Mass307.95
IUPAC Name2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESO=C(O)C1C2CC3C(OC(=O)C31)C2I
InChIInChI=1S/C9H9IO4/c10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6/h2-7H,1H2,(H,11,12)
InChIKeyNHGLFZIQXAGSGN-UHFFFAOYSA-N
XLogP0.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.07
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The IUPAC name of 2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (CID 548743) is 2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.
What is the SMILES notation for 2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The canonical SMILES for 2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is O=C(O)C1C2CC3C(OC(=O)C31)C2I.
What is the InChIKey of 2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The InChIKey is NHGLFZIQXAGSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO4/c10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6/h2-7H,1H2,(H,11,12).
What are the key properties of 2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid has a molecular weight of 308.07 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is sourced from PubChem (CID 548743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).