3,5-diiodo-3-methylcyclopentane-1,2-dione

C6H6I2O2 — CID 119098729

IUPAC3,5-diiodo-3-methylcyclopentane-1,2-dione
SMILESCC1(I)CC(I)C(=O)C1=O
InChIInChI=1S/C6H6I2O2/c1-6(8)2-3(7)4(9)5(6)10/h3H,2H2,1H3
InChIKeyWMMXKZPFEYTDKT-UHFFFAOYSA-N
MW363.92 g/mol
LogP1.53
Rot. Bonds

About 3,5-diiodo-3-methylcyclopentane-1,2-dione

3,5-diiodo-3-methylcyclopentane-1,2-dione (PubChem CID 119098729) has the molecular formula C6H6I2O2 and a molecular weight of 363.92 g/mol. Its IUPAC name is 3,5-diiodo-3-methylcyclopentane-1,2-dione.

Molecular Properties

Compound Name3,5-diiodo-3-methylcyclopentane-1,2-dione
PubChem CID119098729
Molecular FormulaC6H6I2O2
Molecular Weight363.92 g/mol
Exact Mass363.85
IUPAC Name3,5-diiodo-3-methylcyclopentane-1,2-dione
SMILESCC1(I)CC(I)C(=O)C1=O
InChIInChI=1S/C6H6I2O2/c1-6(8)2-3(7)4(9)5(6)10/h3H,2H2,1H3
InChIKeyWMMXKZPFEYTDKT-UHFFFAOYSA-N
XLogP1.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.92
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diiodo-3-methylcyclopentane-1,2-dione?
The IUPAC name of 3,5-diiodo-3-methylcyclopentane-1,2-dione (CID 119098729) is 3,5-diiodo-3-methylcyclopentane-1,2-dione.
What is the SMILES notation for 3,5-diiodo-3-methylcyclopentane-1,2-dione?
The canonical SMILES for 3,5-diiodo-3-methylcyclopentane-1,2-dione is CC1(I)CC(I)C(=O)C1=O.
What is the InChIKey of 3,5-diiodo-3-methylcyclopentane-1,2-dione?
The InChIKey is WMMXKZPFEYTDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6I2O2/c1-6(8)2-3(7)4(9)5(6)10/h3H,2H2,1H3.
What are the key properties of 3,5-diiodo-3-methylcyclopentane-1,2-dione?
3,5-diiodo-3-methylcyclopentane-1,2-dione has a molecular weight of 363.92 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diiodo-3-methylcyclopentane-1,2-dione is sourced from PubChem (CID 119098729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).