2-chloro-4-hydroxybut-1-ene-1,3-dione

C4H3ClO3 — CID 19807676

IUPAC2-chloro-4-hydroxybut-1-ene-1,3-dione
SMILESO=C=C(Cl)C(=O)CO
InChIInChI=1S/C4H3ClO3/c5-3(1-6)4(8)2-7/h7H,2H2
InChIKeyIAUMLSNDNZWPJK-UHFFFAOYSA-N
MW134.52 g/mol
LogP-0.50
Rot. Bonds2

About 2-chloro-4-hydroxybut-1-ene-1,3-dione

2-chloro-4-hydroxybut-1-ene-1,3-dione (PubChem CID 19807676) has the molecular formula C4H3ClO3 and a molecular weight of 134.52 g/mol. Its IUPAC name is 2-chloro-4-hydroxybut-1-ene-1,3-dione.

Molecular Properties

Compound Name2-chloro-4-hydroxybut-1-ene-1,3-dione
PubChem CID19807676
Molecular FormulaC4H3ClO3
Molecular Weight134.52 g/mol
Exact Mass133.98
IUPAC Name2-chloro-4-hydroxybut-1-ene-1,3-dione
SMILESO=C=C(Cl)C(=O)CO
InChIInChI=1S/C4H3ClO3/c5-3(1-6)4(8)2-7/h7H,2H2
InChIKeyIAUMLSNDNZWPJK-UHFFFAOYSA-N
XLogP-0.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.52
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-chloro-4-hydroxybut-1-ene-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

potassium 3-hydroxy-2-oxopropanoate
CID 117064470
1,1,1-trichloro-4-hydroxybutane-2,3-dione
CID 87706866
2-hydroxyacetate
CID 5460308
sodium;3-hydroxy-2-oxopropanoate;hydrate
CID 117064447
dipotassium bis(2-hydroxyacetate)
CID 140653272
tris(2-hydroxyacetate);iridium(3+)
CID 158441249
zinc bis(2-hydroxyacetate)
CID 15245444
dysprosium(3+);tris(2-hydroxyacetate)
CID 158146925
2-hydroxyacetate;iron(2+)
CID 18504415
tris(2-hydroxyacetate);yttrium(3+)
CID 161004200
3-amino-2-chloroprop-1-en-1-one
CID 151948921
bis(2-hydroxyacetate);titanium(2+);dihydrate
CID 87109792

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxybut-1-ene-1,3-dione?
The IUPAC name of 2-chloro-4-hydroxybut-1-ene-1,3-dione (CID 19807676) is 2-chloro-4-hydroxybut-1-ene-1,3-dione.
What is the SMILES notation for 2-chloro-4-hydroxybut-1-ene-1,3-dione?
The canonical SMILES for 2-chloro-4-hydroxybut-1-ene-1,3-dione is O=C=C(Cl)C(=O)CO.
What is the InChIKey of 2-chloro-4-hydroxybut-1-ene-1,3-dione?
The InChIKey is IAUMLSNDNZWPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClO3/c5-3(1-6)4(8)2-7/h7H,2H2.
What are the key properties of 2-chloro-4-hydroxybut-1-ene-1,3-dione?
2-chloro-4-hydroxybut-1-ene-1,3-dione has a molecular weight of 134.52 g/mol, XLogP of -0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hydroxybut-1-ene-1,3-dione is sourced from PubChem (CID 19807676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).