4-Chloro-2-iodobutanal

C4H6ClIO — CID 19782770

IUPAC4-chloro-2-iodobutanal
SMILESC(CCl)C(C=O)I
InChIInChI=1S/C4H6ClIO/c5-2-1-4(6)3-7/h3-4H,1-2H2
InChIKeyOCMJNQVCEHPIJG-UHFFFAOYSA-N
MW232.45 g/mol
LogP1.40
Rot. Bonds3

About 4-Chloro-2-iodobutanal

4-Chloro-2-iodobutanal (PubChem CID 19782770) has the molecular formula C4H6ClIO and a molecular weight of 232.45 g/mol. Its IUPAC name is 4-chloro-2-iodobutanal.

Molecular Properties

Compound Name4-Chloro-2-iodobutanal
PubChem CID19782770
Molecular FormulaC4H6ClIO
Molecular Weight232.45 g/mol
Exact Mass231.92
IUPAC Name4-chloro-2-iodobutanal
SMILESC(CCl)C(C=O)I
InChIInChI=1S/C4H6ClIO/c5-2-1-4(6)3-7/h3-4H,1-2H2
InChIKeyOCMJNQVCEHPIJG-UHFFFAOYSA-N
XLogP1.40
TPSA17.10 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity57

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.45
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 4-Chloro-2-iodobutanal?
The IUPAC name of 4-Chloro-2-iodobutanal (CID 19782770) is 4-chloro-2-iodobutanal.
What is the SMILES notation for 4-Chloro-2-iodobutanal?
The canonical SMILES for 4-Chloro-2-iodobutanal is C(CCl)C(C=O)I.
What is the InChIKey of 4-Chloro-2-iodobutanal?
The InChIKey is OCMJNQVCEHPIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClIO/c5-2-1-4(6)3-7/h3-4H,1-2H2.
What are the key properties of 4-Chloro-2-iodobutanal?
4-Chloro-2-iodobutanal has a molecular weight of 232.45 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Chloro-2-iodobutanal is sourced from PubChem (CID 19782770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).