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

C12H12ClNO4 — CID 170796539

IUPAC6-chloro-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)CC=Cc1cc(C(=O)O)cnc1Cl
InChIInChI=1S/C12H12ClNO4/c1-2-18-10(15)5-3-4-8-6-9(12(16)17)7-14-11(8)13/h3-4,6-7H,2,5H2,1H3,(H,16,17)
InChIKeyJJXFREHXFPJUMZ-UHFFFAOYSA-N
MW269.68 g/mol
LogP2.40
Rot. Bonds5

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

6-chloro-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid (PubChem CID 170796539) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 6-chloro-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
PubChem CID170796539
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name6-chloro-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)CC=Cc1cc(C(=O)O)cnc1Cl
InChIInChI=1S/C12H12ClNO4/c1-2-18-10(15)5-3-4-8-6-9(12(16)17)7-14-11(8)13/h3-4,6-7H,2,5H2,1H3,(H,16,17)
InChIKeyJJXFREHXFPJUMZ-UHFFFAOYSA-N
XLogP2.40
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate
CID 170795863
6-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
CID 170796204
6-chloro-5-(4-oxobut-1-enyl)pyridine-3-carboxylic acid
CID 170482256
3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid
CID 170796559
ethyl 6-chloro-5-formylpyridine-3-carboxylate
CID 150533511
ethyl 4-(2-chloro-3-fluoro-4-pyridinyl)but-3-enoate
CID 170797201
ethyl 4-(5-chloro-2-methylphenyl)but-3-enoate
CID 170795643
4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid
CID 170796683
ethyl 4-(6-fluoro-4-methyl-3-pyridinyl)but-3-enoate
CID 170795829
ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
CID 170795653
ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate
CID 170796217
methyl 6-chloro-5-(3-sulfanylprop-1-enyl)pyridine-3-carboxylate
CID 169455794

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid (CID 170796539) is 6-chloro-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid is CCOC(=O)CC=Cc1cc(C(=O)O)cnc1Cl.
What is the InChIKey of 6-chloro-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid?
The InChIKey is JJXFREHXFPJUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-2-18-10(15)5-3-4-8-6-9(12(16)17)7-14-11(8)13/h3-4,6-7H,2,5H2,1H3,(H,16,17).
What are the key properties of 6-chloro-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid?
6-chloro-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid has a molecular weight of 269.68 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 170796539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).