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

C7H4INO4 — CID 699502

IUPAC5-iodo-6-nitro-1,3-benzodioxole
SMILESO=[N+]([O-])c1cc2c(cc1I)OCO2
InChIInChI=1S/C7H4INO4/c8-4-1-6-7(13-3-12-6)2-5(4)9(10)11/h1-2H,3H2
InChIKeyIHRDPDCTXSIYFC-UHFFFAOYSA-N
MW293.02 g/mol
LogP1.93
Rot. Bonds1

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

5-iodo-6-nitro-1,3-benzodioxole (PubChem CID 699502) has the molecular formula C7H4INO4 and a molecular weight of 293.02 g/mol. Its IUPAC name is 5-iodo-6-nitro-1,3-benzodioxole.

Molecular Properties

Compound Name5-iodo-6-nitro-1,3-benzodioxole
PubChem CID699502
Molecular FormulaC7H4INO4
Molecular Weight293.02 g/mol
Exact Mass292.92
IUPAC Name5-iodo-6-nitro-1,3-benzodioxole
SMILESO=[N+]([O-])c1cc2c(cc1I)OCO2
InChIInChI=1S/C7H4INO4/c8-4-1-6-7(13-3-12-6)2-5(4)9(10)11/h1-2H,3H2
InChIKeyIHRDPDCTXSIYFC-UHFFFAOYSA-N
XLogP1.93
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.02
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-nitro-1,3-benzodioxole?
The IUPAC name of 5-iodo-6-nitro-1,3-benzodioxole (CID 699502) is 5-iodo-6-nitro-1,3-benzodioxole.
What is the SMILES notation for 5-iodo-6-nitro-1,3-benzodioxole?
The canonical SMILES for 5-iodo-6-nitro-1,3-benzodioxole is O=[N+]([O-])c1cc2c(cc1I)OCO2.
What is the InChIKey of 5-iodo-6-nitro-1,3-benzodioxole?
The InChIKey is IHRDPDCTXSIYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4INO4/c8-4-1-6-7(13-3-12-6)2-5(4)9(10)11/h1-2H,3H2.
What are the key properties of 5-iodo-6-nitro-1,3-benzodioxole?
5-iodo-6-nitro-1,3-benzodioxole has a molecular weight of 293.02 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-nitro-1,3-benzodioxole is sourced from PubChem (CID 699502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).