ethyl 4-(6-chloro-3-pyridinyl)-4-oxobutanoate

C11H12ClNO3 — CID 24723354

IUPACethyl 4-(6-chloro-3-pyridinyl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C11H12ClNO3/c1-2-16-11(15)6-4-9(14)8-3-5-10(12)13-7-8/h3,5,7H,2,4,6H2,1H3
InChIKeyJLOMUGLRAOGWJH-UHFFFAOYSA-N
MW241.67 g/mol
LogP2.26
Rot. Bonds5

About ethyl 4-(6-chloro-3-pyridinyl)-4-oxobutanoate

ethyl 4-(6-chloro-3-pyridinyl)-4-oxobutanoate (PubChem CID 24723354) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is ethyl 4-(6-chloro-3-pyridinyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(6-chloro-3-pyridinyl)-4-oxobutanoate
PubChem CID24723354
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Nameethyl 4-(6-chloro-3-pyridinyl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C11H12ClNO3/c1-2-16-11(15)6-4-9(14)8-3-5-10(12)13-7-8/h3,5,7H,2,4,6H2,1H3
InChIKeyJLOMUGLRAOGWJH-UHFFFAOYSA-N
XLogP2.26
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-chloro-3-pyridinyl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(6-chloro-3-pyridinyl)-4-oxobutanoate (CID 24723354) is ethyl 4-(6-chloro-3-pyridinyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(6-chloro-3-pyridinyl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(6-chloro-3-pyridinyl)-4-oxobutanoate is CCOC(=O)CCC(=O)c1ccc(Cl)nc1.
What is the InChIKey of ethyl 4-(6-chloro-3-pyridinyl)-4-oxobutanoate?
The InChIKey is JLOMUGLRAOGWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-2-16-11(15)6-4-9(14)8-3-5-10(12)13-7-8/h3,5,7H,2,4,6H2,1H3.
What are the key properties of ethyl 4-(6-chloro-3-pyridinyl)-4-oxobutanoate?
ethyl 4-(6-chloro-3-pyridinyl)-4-oxobutanoate has a molecular weight of 241.67 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-chloro-3-pyridinyl)-4-oxobutanoate is sourced from PubChem (CID 24723354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).