iodo 2,2,2-triiodoacetate

C2I4O2 — CID 54138619

IUPACiodo 2,2,2-triiodoacetate
SMILESO=C(OI)C(I)(I)I
InChIInChI=1S/C2I4O2/c3-2(4,5)1(7)8-6
InChIKeyNZMMNXZPFMCXGR-UHFFFAOYSA-N
MW563.64 g/mol
LogP2.84
Rot. Bonds1

About iodo 2,2,2-triiodoacetate

iodo 2,2,2-triiodoacetate (PubChem CID 54138619) has the molecular formula C2I4O2 and a molecular weight of 563.64 g/mol. Its IUPAC name is iodo 2,2,2-triiodoacetate.

Molecular Properties

Compound Nameiodo 2,2,2-triiodoacetate
PubChem CID54138619
Molecular FormulaC2I4O2
Molecular Weight563.64 g/mol
Exact Mass563.61
IUPAC Nameiodo 2,2,2-triiodoacetate
SMILESO=C(OI)C(I)(I)I
InChIInChI=1S/C2I4O2/c3-2(4,5)1(7)8-6
InChIKeyNZMMNXZPFMCXGR-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.64
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iodo 2,2,2-triiodoacetate?
The IUPAC name of iodo 2,2,2-triiodoacetate (CID 54138619) is iodo 2,2,2-triiodoacetate.
What is the SMILES notation for iodo 2,2,2-triiodoacetate?
The canonical SMILES for iodo 2,2,2-triiodoacetate is O=C(OI)C(I)(I)I.
What is the InChIKey of iodo 2,2,2-triiodoacetate?
The InChIKey is NZMMNXZPFMCXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C2I4O2/c3-2(4,5)1(7)8-6.
What are the key properties of iodo 2,2,2-triiodoacetate?
iodo 2,2,2-triiodoacetate has a molecular weight of 563.64 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 2,2,2-triiodoacetate is sourced from PubChem (CID 54138619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).