3-chloro-2-oxobutanoyl iodide

C4H4ClIO2 — CID 22891979

IUPAC3-chloro-2-oxobutanoyl iodide
SMILESCC(Cl)C(=O)C(=O)I
InChIInChI=1S/C4H4ClIO2/c1-2(5)3(7)4(6)8/h2H,1H3
InChIKeyYVXYERYMFZLOHP-UHFFFAOYSA-N
MW246.43 g/mol
LogP1.14
Rot. Bonds2

About 3-chloro-2-oxobutanoyl iodide

3-chloro-2-oxobutanoyl iodide (PubChem CID 22891979) has the molecular formula C4H4ClIO2 and a molecular weight of 246.43 g/mol. Its IUPAC name is 3-chloro-2-oxobutanoyl iodide.

Molecular Properties

Compound Name3-chloro-2-oxobutanoyl iodide
PubChem CID22891979
Molecular FormulaC4H4ClIO2
Molecular Weight246.43 g/mol
Exact Mass245.89
IUPAC Name3-chloro-2-oxobutanoyl iodide
SMILESCC(Cl)C(=O)C(=O)I
InChIInChI=1S/C4H4ClIO2/c1-2(5)3(7)4(6)8/h2H,1H3
InChIKeyYVXYERYMFZLOHP-UHFFFAOYSA-N
XLogP1.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.43
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-oxobutanoyl iodide?
The IUPAC name of 3-chloro-2-oxobutanoyl iodide (CID 22891979) is 3-chloro-2-oxobutanoyl iodide.
What is the SMILES notation for 3-chloro-2-oxobutanoyl iodide?
The canonical SMILES for 3-chloro-2-oxobutanoyl iodide is CC(Cl)C(=O)C(=O)I.
What is the InChIKey of 3-chloro-2-oxobutanoyl iodide?
The InChIKey is YVXYERYMFZLOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClIO2/c1-2(5)3(7)4(6)8/h2H,1H3.
What are the key properties of 3-chloro-2-oxobutanoyl iodide?
3-chloro-2-oxobutanoyl iodide has a molecular weight of 246.43 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-oxobutanoyl iodide is sourced from PubChem (CID 22891979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).