6-iodo-1,3-benzodioxol-5-ol

C7H5IO3 — CID 11173090

IUPAC6-iodo-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1I)OCO2
InChIInChI=1S/C7H5IO3/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2,9H,3H2
InChIKeyARSIMWCNXMDRRV-UHFFFAOYSA-N
MW264.02 g/mol
LogP1.73
Rot. Bonds

About 6-iodo-1,3-benzodioxol-5-ol

6-iodo-1,3-benzodioxol-5-ol (PubChem CID 11173090) has the molecular formula C7H5IO3 and a molecular weight of 264.02 g/mol. Its IUPAC name is 6-iodo-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-iodo-1,3-benzodioxol-5-ol
PubChem CID11173090
Molecular FormulaC7H5IO3
Molecular Weight264.02 g/mol
Exact Mass263.93
IUPAC Name6-iodo-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1I)OCO2
InChIInChI=1S/C7H5IO3/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2,9H,3H2
InChIKeyARSIMWCNXMDRRV-UHFFFAOYSA-N
XLogP1.73
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.02
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-1,3-benzodioxol-5-ol?
The IUPAC name of 6-iodo-1,3-benzodioxol-5-ol (CID 11173090) is 6-iodo-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-iodo-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-iodo-1,3-benzodioxol-5-ol is Oc1cc2c(cc1I)OCO2.
What is the InChIKey of 6-iodo-1,3-benzodioxol-5-ol?
The InChIKey is ARSIMWCNXMDRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5IO3/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2,9H,3H2.
What are the key properties of 6-iodo-1,3-benzodioxol-5-ol?
6-iodo-1,3-benzodioxol-5-ol has a molecular weight of 264.02 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-1,3-benzodioxol-5-ol is sourced from PubChem (CID 11173090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).