ethyl 2-chloro-3-pyridin-4-ylpyridine-4-carboxylate

C13H11ClN2O2 — CID 46317836

IUPACethyl 2-chloro-3-pyridin-4-ylpyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(Cl)c1-c1ccncc1
InChIInChI=1S/C13H11ClN2O2/c1-2-18-13(17)10-5-8-16-12(14)11(10)9-3-6-15-7-4-9/h3-8H,2H2,1H3
InChIKeyYUANZZPZZFXLCO-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.97
Rot. Bonds3

About ethyl 2-chloro-3-pyridin-4-ylpyridine-4-carboxylate

ethyl 2-chloro-3-pyridin-4-ylpyridine-4-carboxylate (PubChem CID 46317836) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is ethyl 2-chloro-3-pyridin-4-ylpyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-3-pyridin-4-ylpyridine-4-carboxylate
PubChem CID46317836
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Nameethyl 2-chloro-3-pyridin-4-ylpyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(Cl)c1-c1ccncc1
InChIInChI=1S/C13H11ClN2O2/c1-2-18-13(17)10-5-8-16-12(14)11(10)9-3-6-15-7-4-9/h3-8H,2H2,1H3
InChIKeyYUANZZPZZFXLCO-UHFFFAOYSA-N
XLogP2.97
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.97
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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Related Compounds

diethyl 2-chloropyridine-3,4-dicarboxylate
CID 86639619
ethyl 3-amino-2-chloropyridine-4-carboxylate;ethyl 3-amino-2,6-dichloropyridine-4-carboxylate
CID 167658682
tetraethyl 4-pyridin-4-ylpyridine-2,3,5,6-tetracarboxylate
CID 4086243
ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate
CID 107198798
ethyl 7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 12766264
ethyl 4-benzoyl-2-chloropyridine-3-carboxylate
CID 15850395
ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate
CID 115547690
ethyl 2-methoxy-5-pyridin-4-ylpyridine-3-carboxylate
CID 46317910
ethyl 4-ethoxy-2-pyridin-4-ylthieno[2,3-b]pyridine-5-carboxylate
CID 15033192
ethyl 3-bromo-2-methoxypyridine-4-carboxylate
CID 46311482
ethyl 2-chloroselanylpyridine-3-carboxylate
CID 145320288
methyl 3-chloro-2-pyridin-4-ylpyridine-4-carboxylate
CID 46317559

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-pyridin-4-ylpyridine-4-carboxylate?
The IUPAC name of ethyl 2-chloro-3-pyridin-4-ylpyridine-4-carboxylate (CID 46317836) is ethyl 2-chloro-3-pyridin-4-ylpyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-chloro-3-pyridin-4-ylpyridine-4-carboxylate?
The canonical SMILES for ethyl 2-chloro-3-pyridin-4-ylpyridine-4-carboxylate is CCOC(=O)c1ccnc(Cl)c1-c1ccncc1.
What is the InChIKey of ethyl 2-chloro-3-pyridin-4-ylpyridine-4-carboxylate?
The InChIKey is YUANZZPZZFXLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-2-18-13(17)10-5-8-16-12(14)11(10)9-3-6-15-7-4-9/h3-8H,2H2,1H3.
What are the key properties of ethyl 2-chloro-3-pyridin-4-ylpyridine-4-carboxylate?
ethyl 2-chloro-3-pyridin-4-ylpyridine-4-carboxylate has a molecular weight of 262.70 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-pyridin-4-ylpyridine-4-carboxylate is sourced from PubChem (CID 46317836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).