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

C10H8ClNO3 — CID 170482256

IUPAC6-chloro-5-(4-oxobut-1-enyl)pyridine-3-carboxylic acid
SMILESO=CCC=Cc1cc(C(=O)O)cnc1Cl
InChIInChI=1S/C10H8ClNO3/c11-9-7(3-1-2-4-13)5-8(6-12-9)10(14)15/h1,3-6H,2H2,(H,14,15)
InChIKeyNZRPBBNFCBRYST-UHFFFAOYSA-N
MW225.63 g/mol
LogP2.04
Rot. Bonds4

About 6-chloro-5-(4-oxobut-1-enyl)pyridine-3-carboxylic acid

6-chloro-5-(4-oxobut-1-enyl)pyridine-3-carboxylic acid (PubChem CID 170482256) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is 6-chloro-5-(4-oxobut-1-enyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-(4-oxobut-1-enyl)pyridine-3-carboxylic acid
PubChem CID170482256
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name6-chloro-5-(4-oxobut-1-enyl)pyridine-3-carboxylic acid
SMILESO=CCC=Cc1cc(C(=O)O)cnc1Cl
InChIInChI=1S/C10H8ClNO3/c11-9-7(3-1-2-4-13)5-8(6-12-9)10(14)15/h1,3-6H,2H2,(H,14,15)
InChIKeyNZRPBBNFCBRYST-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
CID 170796539
methyl 6-chloro-5-(3-sulfanylprop-1-enyl)pyridine-3-carboxylate
CID 169455794
3-chloro-5-(4-oxobut-1-enyl)pyridine-2-carboxylic acid
CID 170482249
6-chloro-5-fluoropyridine-3-carboxylic acid
CID 11513841
methyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate
CID 170800321
3-methyl-4-(4-oxobut-1-enyl)benzoic acid
CID 170482131
6-amino-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylic acid
CID 170800033
5-bromo-6-chloropyridine-3-carboxylic acid;hydrazine
CID 174723335
ethyl 6-chloro-5-formylpyridine-3-carboxylate
CID 150533511
4-chloro-3-(3-chloroprop-1-enyl)benzoic acid
CID 169477547
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-chloropyridine-3-carboxylic acid
CID 170806729
5-chloro-2-hydroxy-3-(4-oxobut-1-enyl)benzaldehyde
CID 170482087

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(4-oxobut-1-enyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-5-(4-oxobut-1-enyl)pyridine-3-carboxylic acid (CID 170482256) is 6-chloro-5-(4-oxobut-1-enyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-(4-oxobut-1-enyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-(4-oxobut-1-enyl)pyridine-3-carboxylic acid is O=CCC=Cc1cc(C(=O)O)cnc1Cl.
What is the InChIKey of 6-chloro-5-(4-oxobut-1-enyl)pyridine-3-carboxylic acid?
The InChIKey is NZRPBBNFCBRYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c11-9-7(3-1-2-4-13)5-8(6-12-9)10(14)15/h1,3-6H,2H2,(H,14,15).
What are the key properties of 6-chloro-5-(4-oxobut-1-enyl)pyridine-3-carboxylic acid?
6-chloro-5-(4-oxobut-1-enyl)pyridine-3-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 6-chloro-5-(4-oxobut-1-enyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 170482256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).