5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid

C10H10I2O4 — CID 102386942

IUPAC5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid
SMILESO=C(O)C12CC3(I)CC1(I)CC3(C(=O)O)C2
InChIInChI=1S/C10H10I2O4/c11-9-2-7(5(13)14)1-8(9,6(15)16)3-10(7,12)4-9/h1-4H2,(H,13,14)(H,15,16)
InChIKeyJTONJXBARVRYBA-UHFFFAOYSA-N
MW447.99 g/mol
LogP2.08
Rot. Bonds2

About 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid

5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid (PubChem CID 102386942) has the molecular formula C10H10I2O4 and a molecular weight of 447.99 g/mol. Its IUPAC name is 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid
PubChem CID102386942
Molecular FormulaC10H10I2O4
Molecular Weight447.99 g/mol
Exact Mass447.87
IUPAC Name5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid
SMILESO=C(O)C12CC3(I)CC1(I)CC3(C(=O)O)C2
InChIInChI=1S/C10H10I2O4/c11-9-2-7(5(13)14)1-8(9,6(15)16)3-10(7,12)4-9/h1-4H2,(H,13,14)(H,15,16)
InChIKeyJTONJXBARVRYBA-UHFFFAOYSA-N
XLogP2.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic 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 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid?
The IUPAC name of 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid (CID 102386942) is 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid.
What is the SMILES notation for 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid?
The canonical SMILES for 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid is O=C(O)C12CC3(I)CC1(I)CC3(C(=O)O)C2.
What is the InChIKey of 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid?
The InChIKey is JTONJXBARVRYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10I2O4/c11-9-2-7(5(13)14)1-8(9,6(15)16)3-10(7,12)4-9/h1-4H2,(H,13,14)(H,15,16).
What are the key properties of 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid?
5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid has a molecular weight of 447.99 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylic acid is sourced from PubChem (CID 102386942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).