5-chloro-6-iodo-1,3-benzodioxole

C7H4ClIO2 — CID 57443616

IUPAC5-chloro-6-iodo-1,3-benzodioxole
SMILESClc1cc2c(cc1I)OCO2
InChIInChI=1S/C7H4ClIO2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2H,3H2
InChIKeyLHFPLGDUISJVLJ-UHFFFAOYSA-N
MW282.46 g/mol
LogP2.67
Rot. Bonds

About 5-chloro-6-iodo-1,3-benzodioxole

5-chloro-6-iodo-1,3-benzodioxole (PubChem CID 57443616) has the molecular formula C7H4ClIO2 and a molecular weight of 282.46 g/mol. Its IUPAC name is 5-chloro-6-iodo-1,3-benzodioxole.

Molecular Properties

Compound Name5-chloro-6-iodo-1,3-benzodioxole
PubChem CID57443616
Molecular FormulaC7H4ClIO2
Molecular Weight282.46 g/mol
Exact Mass281.89
IUPAC Name5-chloro-6-iodo-1,3-benzodioxole
SMILESClc1cc2c(cc1I)OCO2
InChIInChI=1S/C7H4ClIO2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2H,3H2
InChIKeyLHFPLGDUISJVLJ-UHFFFAOYSA-N
XLogP2.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-chloro-6-iodo-1,3-benzodioxole 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-chloro-6-iodo-1,3-benzodioxole?
The IUPAC name of 5-chloro-6-iodo-1,3-benzodioxole (CID 57443616) is 5-chloro-6-iodo-1,3-benzodioxole.
What is the SMILES notation for 5-chloro-6-iodo-1,3-benzodioxole?
The canonical SMILES for 5-chloro-6-iodo-1,3-benzodioxole is Clc1cc2c(cc1I)OCO2.
What is the InChIKey of 5-chloro-6-iodo-1,3-benzodioxole?
The InChIKey is LHFPLGDUISJVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClIO2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2H,3H2.
What are the key properties of 5-chloro-6-iodo-1,3-benzodioxole?
5-chloro-6-iodo-1,3-benzodioxole has a molecular weight of 282.46 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-iodo-1,3-benzodioxole is sourced from PubChem (CID 57443616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).