1,3,5-triiodo-2-(methoxymethoxy)benzene

C8H7I3O2 — CID 102384226

IUPAC1,3,5-triiodo-2-(methoxymethoxy)benzene
SMILESCOCOc1c(I)cc(I)cc1I
InChIInChI=1S/C8H7I3O2/c1-12-4-13-8-6(10)2-5(9)3-7(8)11/h2-3H,4H2,1H3
InChIKeyVBZQDQPDXSFAFX-UHFFFAOYSA-N
MW515.85 g/mol
LogP3.48
Rot. Bonds3

About 1,3,5-triiodo-2-(methoxymethoxy)benzene

1,3,5-triiodo-2-(methoxymethoxy)benzene (PubChem CID 102384226) has the molecular formula C8H7I3O2 and a molecular weight of 515.85 g/mol. Its IUPAC name is 1,3,5-triiodo-2-(methoxymethoxy)benzene.

Molecular Properties

Compound Name1,3,5-triiodo-2-(methoxymethoxy)benzene
PubChem CID102384226
Molecular FormulaC8H7I3O2
Molecular Weight515.85 g/mol
Exact Mass515.76
IUPAC Name1,3,5-triiodo-2-(methoxymethoxy)benzene
SMILESCOCOc1c(I)cc(I)cc1I
InChIInChI=1S/C8H7I3O2/c1-12-4-13-8-6(10)2-5(9)3-7(8)11/h2-3H,4H2,1H3
InChIKeyVBZQDQPDXSFAFX-UHFFFAOYSA-N
XLogP3.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.85
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-triiodo-2-(methoxymethoxy)benzene?
The IUPAC name of 1,3,5-triiodo-2-(methoxymethoxy)benzene (CID 102384226) is 1,3,5-triiodo-2-(methoxymethoxy)benzene.
What is the SMILES notation for 1,3,5-triiodo-2-(methoxymethoxy)benzene?
The canonical SMILES for 1,3,5-triiodo-2-(methoxymethoxy)benzene is COCOc1c(I)cc(I)cc1I.
What is the InChIKey of 1,3,5-triiodo-2-(methoxymethoxy)benzene?
The InChIKey is VBZQDQPDXSFAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7I3O2/c1-12-4-13-8-6(10)2-5(9)3-7(8)11/h2-3H,4H2,1H3.
What are the key properties of 1,3,5-triiodo-2-(methoxymethoxy)benzene?
1,3,5-triiodo-2-(methoxymethoxy)benzene has a molecular weight of 515.85 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triiodo-2-(methoxymethoxy)benzene is sourced from PubChem (CID 102384226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).