diiodo 2,3-dibromobutanedioate

C4H2Br2I2O4 — CID 57093775

IUPACdiiodo 2,3-dibromobutanedioate
SMILESO=C(OI)C(Br)C(Br)C(=O)OI
InChIInChI=1S/C4H2Br2I2O4/c5-1(3(9)11-7)2(6)4(10)12-8/h1-2H
InChIKeyQAUZIXDEYXAQOD-UHFFFAOYSA-N
MW527.67 g/mol
LogP2.30
Rot. Bonds3

About diiodo 2,3-dibromobutanedioate

diiodo 2,3-dibromobutanedioate (PubChem CID 57093775) has the molecular formula C4H2Br2I2O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is diiodo 2,3-dibromobutanedioate.

Molecular Properties

Compound Namediiodo 2,3-dibromobutanedioate
PubChem CID57093775
Molecular FormulaC4H2Br2I2O4
Molecular Weight527.67 g/mol
Exact Mass525.64
IUPAC Namediiodo 2,3-dibromobutanedioate
SMILESO=C(OI)C(Br)C(Br)C(=O)OI
InChIInChI=1S/C4H2Br2I2O4/c5-1(3(9)11-7)2(6)4(10)12-8/h1-2H
InChIKeyQAUZIXDEYXAQOD-UHFFFAOYSA-N
XLogP2.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 diiodo 2,3-dibromobutanedioate?
The IUPAC name of diiodo 2,3-dibromobutanedioate (CID 57093775) is diiodo 2,3-dibromobutanedioate.
What is the SMILES notation for diiodo 2,3-dibromobutanedioate?
The canonical SMILES for diiodo 2,3-dibromobutanedioate is O=C(OI)C(Br)C(Br)C(=O)OI.
What is the InChIKey of diiodo 2,3-dibromobutanedioate?
The InChIKey is QAUZIXDEYXAQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2Br2I2O4/c5-1(3(9)11-7)2(6)4(10)12-8/h1-2H.
What are the key properties of diiodo 2,3-dibromobutanedioate?
diiodo 2,3-dibromobutanedioate has a molecular weight of 527.67 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diiodo 2,3-dibromobutanedioate is sourced from PubChem (CID 57093775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).