2-chloro-3-oxobutanoyl iodide

C4H4ClIO2 — CID 22891975

IUPAC2-chloro-3-oxobutanoyl iodide
SMILESCC(=O)C(Cl)C(=O)I
InChIInChI=1S/C4H4ClIO2/c1-2(7)3(5)4(6)8/h3H,1H3
InChIKeyLHXNXPRZAOYXSH-UHFFFAOYSA-N
MW246.43 g/mol
LogP1.14
Rot. Bonds2

About 2-chloro-3-oxobutanoyl iodide

2-chloro-3-oxobutanoyl iodide (PubChem CID 22891975) has the molecular formula C4H4ClIO2 and a molecular weight of 246.43 g/mol. Its IUPAC name is 2-chloro-3-oxobutanoyl iodide.

Molecular Properties

Compound Name2-chloro-3-oxobutanoyl iodide
PubChem CID22891975
Molecular FormulaC4H4ClIO2
Molecular Weight246.43 g/mol
Exact Mass245.89
IUPAC Name2-chloro-3-oxobutanoyl iodide
SMILESCC(=O)C(Cl)C(=O)I
InChIInChI=1S/C4H4ClIO2/c1-2(7)3(5)4(6)8/h3H,1H3
InChIKeyLHXNXPRZAOYXSH-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-chloro-3-oxobutanoyl iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-oxobutanoyl iodide?
The IUPAC name of 2-chloro-3-oxobutanoyl iodide (CID 22891975) is 2-chloro-3-oxobutanoyl iodide.
What is the SMILES notation for 2-chloro-3-oxobutanoyl iodide?
The canonical SMILES for 2-chloro-3-oxobutanoyl iodide is CC(=O)C(Cl)C(=O)I.
What is the InChIKey of 2-chloro-3-oxobutanoyl iodide?
The InChIKey is LHXNXPRZAOYXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClIO2/c1-2(7)3(5)4(6)8/h3H,1H3.
What are the key properties of 2-chloro-3-oxobutanoyl iodide?
2-chloro-3-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 2-chloro-3-oxobutanoyl iodide is sourced from PubChem (CID 22891975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).