3-chloro-5-(4-oxobut-1-enyl)pyridine-2-carboxylic acid

C10H8ClNO3 — CID 170482249

IUPAC3-chloro-5-(4-oxobut-1-enyl)pyridine-2-carboxylic acid
SMILESO=CCC=Cc1cnc(C(=O)O)c(Cl)c1
InChIInChI=1S/C10H8ClNO3/c11-8-5-7(3-1-2-4-13)6-12-9(8)10(14)15/h1,3-6H,2H2,(H,14,15)
InChIKeyRIVPJJSLTHNPDI-UHFFFAOYSA-N
MW225.63 g/mol
LogP2.04
Rot. Bonds4

About 3-chloro-5-(4-oxobut-1-enyl)pyridine-2-carboxylic acid

3-chloro-5-(4-oxobut-1-enyl)pyridine-2-carboxylic acid (PubChem CID 170482249) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is 3-chloro-5-(4-oxobut-1-enyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-(4-oxobut-1-enyl)pyridine-2-carboxylic acid
PubChem CID170482249
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name3-chloro-5-(4-oxobut-1-enyl)pyridine-2-carboxylic acid
SMILESO=CCC=Cc1cnc(C(=O)O)c(Cl)c1
InChIInChI=1S/C10H8ClNO3/c11-8-5-7(3-1-2-4-13)6-12-9(8)10(14)15/h1,3-6H,2H2,(H,14,15)
InChIKeyRIVPJJSLTHNPDI-UHFFFAOYSA-N
XLogP2.04
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-5-(4-oxobut-1-enyl)pyridine-2-carboxylic acid 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-[2-chloro-4-(4-oxobut-1-enyl)phenyl]acetic acid
CID 170482363
6-chloro-5-(4-oxobut-1-enyl)pyridine-3-carboxylic acid
CID 170482256
5-amino-3-chloropyridine-2-carboxylic acid
CID 71651238
3-chloro-5-(iodomethyl)pyridine-2-carboxylic acid
CID 89158028
3-amino-5-(4-hydroxybut-1-enyl)pyridine-2-carboxylic acid
CID 170476900
4-(4-acetyl-3-chlorophenyl)but-3-enal
CID 170482150
2,6-difluoro-4-(4-oxobut-1-enyl)benzoic acid
CID 170482401
3-chloro-5-[(dimethylamino)methyl]pyridine-2-carboxylic acid;hydrochloride
CID 155338745
4-(6-fluoro-5-methyl-3-pyridinyl)but-3-enal
CID 170481549
4-(1H-pyrazolo[4,5-b]pyridin-6-yl)but-3-enal
CID 170482011
4-(6-acetyl-3-pyridinyl)but-3-enal
CID 170481951
4-(3-chloro-5-fluorophenyl)but-3-enal
CID 170481430

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-oxobut-1-enyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-chloro-5-(4-oxobut-1-enyl)pyridine-2-carboxylic acid (CID 170482249) is 3-chloro-5-(4-oxobut-1-enyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-5-(4-oxobut-1-enyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-chloro-5-(4-oxobut-1-enyl)pyridine-2-carboxylic acid is O=CCC=Cc1cnc(C(=O)O)c(Cl)c1.
What is the InChIKey of 3-chloro-5-(4-oxobut-1-enyl)pyridine-2-carboxylic acid?
The InChIKey is RIVPJJSLTHNPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c11-8-5-7(3-1-2-4-13)6-12-9(8)10(14)15/h1,3-6H,2H2,(H,14,15).
What are the key properties of 3-chloro-5-(4-oxobut-1-enyl)pyridine-2-carboxylic acid?
3-chloro-5-(4-oxobut-1-enyl)pyridine-2-carboxylic acid has a molecular weight of 225.63 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-oxobut-1-enyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 170482249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).