2-chloro-3-oxopent-4-enal

C5H5ClO2 — CID 173426703

IUPAC2-chloro-3-oxopent-4-enal
SMILESC=CC(=O)C(Cl)C=O
InChIInChI=1S/C5H5ClO2/c1-2-5(8)4(6)3-7/h2-4H,1H2
InChIKeyCDIBFPXAXWFMSQ-UHFFFAOYSA-N
MW132.55 g/mol
LogP0.55
Rot. Bonds3

About 2-chloro-3-oxopent-4-enal

2-chloro-3-oxopent-4-enal (PubChem CID 173426703) has the molecular formula C5H5ClO2 and a molecular weight of 132.55 g/mol. Its IUPAC name is 2-chloro-3-oxopent-4-enal.

Molecular Properties

Compound Name2-chloro-3-oxopent-4-enal
PubChem CID173426703
Molecular FormulaC5H5ClO2
Molecular Weight132.55 g/mol
Exact Mass132.00
IUPAC Name2-chloro-3-oxopent-4-enal
SMILESC=CC(=O)C(Cl)C=O
InChIInChI=1S/C5H5ClO2/c1-2-5(8)4(6)3-7/h2-4H,1H2
InChIKeyCDIBFPXAXWFMSQ-UHFFFAOYSA-N
XLogP0.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.55
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-chloro-3-oxopent-4-enal 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

2-methyl-3-oxopent-4-enal
CID 123435726
2-chloro-3-oxopent-4-enenitrile
CID 141438323
4,5-dihydroxyocta-1,7-diene-3,6-dione
CID 88509439
lithium;2-chloro-3-oxobutanal;hydride
CID 173414321
potassium 2-chloro-3-oxopropanoate
CID 87271899
2-isocyanato-3-oxopent-4-enal
CID 87077100
prop-2-enoyl chloride
CID 23168843
2-[4-(1,3-dioxopent-4-en-2-yloxy)cyclohexyl]oxy-3-oxopent-4-enal
CID 57109771
5-hydroxy-4-methylhex-1-en-3-one
CID 174399075
bis(1-fluoro-2-oxobut-3-enoxy)-oxophosphanium
CID 87873058
4-methylhex-1-en-3-one
CID 15724302
chloroform;methyl prop-2-enoate
CID 123529405

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-oxopent-4-enal?
The IUPAC name of 2-chloro-3-oxopent-4-enal (CID 173426703) is 2-chloro-3-oxopent-4-enal.
What is the SMILES notation for 2-chloro-3-oxopent-4-enal?
The canonical SMILES for 2-chloro-3-oxopent-4-enal is C=CC(=O)C(Cl)C=O.
What is the InChIKey of 2-chloro-3-oxopent-4-enal?
The InChIKey is CDIBFPXAXWFMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClO2/c1-2-5(8)4(6)3-7/h2-4H,1H2.
What are the key properties of 2-chloro-3-oxopent-4-enal?
2-chloro-3-oxopent-4-enal has a molecular weight of 132.55 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-oxopent-4-enal is sourced from PubChem (CID 173426703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).