5-(1,3-dioxolan-2-yl)-6-iodo-1,3-benzodioxole

C10H9IO4 — CID 10336114

IUPAC5-(1,3-dioxolan-2-yl)-6-iodo-1,3-benzodioxole
SMILESIc1cc2c(cc1C1OCCO1)OCO2
InChIInChI=1S/C10H9IO4/c11-7-4-9-8(14-5-15-9)3-6(7)10-12-1-2-13-10/h3-4,10H,1-2,5H2
InChIKeyXJNRDWVSYBKPHU-UHFFFAOYSA-N
MW320.08 g/mol
LogP2.07
Rot. Bonds1

About 5-(1,3-dioxolan-2-yl)-6-iodo-1,3-benzodioxole

5-(1,3-dioxolan-2-yl)-6-iodo-1,3-benzodioxole (PubChem CID 10336114) has the molecular formula C10H9IO4 and a molecular weight of 320.08 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-yl)-6-iodo-1,3-benzodioxole.

Molecular Properties

Compound Name5-(1,3-dioxolan-2-yl)-6-iodo-1,3-benzodioxole
PubChem CID10336114
Molecular FormulaC10H9IO4
Molecular Weight320.08 g/mol
Exact Mass319.95
IUPAC Name5-(1,3-dioxolan-2-yl)-6-iodo-1,3-benzodioxole
SMILESIc1cc2c(cc1C1OCCO1)OCO2
InChIInChI=1S/C10H9IO4/c11-7-4-9-8(14-5-15-9)3-6(7)10-12-1-2-13-10/h3-4,10H,1-2,5H2
InChIKeyXJNRDWVSYBKPHU-UHFFFAOYSA-N
XLogP2.07
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.08
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxolan-2-yl)-6-iodo-1,3-benzodioxole?
The IUPAC name of 5-(1,3-dioxolan-2-yl)-6-iodo-1,3-benzodioxole (CID 10336114) is 5-(1,3-dioxolan-2-yl)-6-iodo-1,3-benzodioxole.
What is the SMILES notation for 5-(1,3-dioxolan-2-yl)-6-iodo-1,3-benzodioxole?
The canonical SMILES for 5-(1,3-dioxolan-2-yl)-6-iodo-1,3-benzodioxole is Ic1cc2c(cc1C1OCCO1)OCO2.
What is the InChIKey of 5-(1,3-dioxolan-2-yl)-6-iodo-1,3-benzodioxole?
The InChIKey is XJNRDWVSYBKPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IO4/c11-7-4-9-8(14-5-15-9)3-6(7)10-12-1-2-13-10/h3-4,10H,1-2,5H2.
What are the key properties of 5-(1,3-dioxolan-2-yl)-6-iodo-1,3-benzodioxole?
5-(1,3-dioxolan-2-yl)-6-iodo-1,3-benzodioxole has a molecular weight of 320.08 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxolan-2-yl)-6-iodo-1,3-benzodioxole is sourced from PubChem (CID 10336114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).