ethyl 2-(2-pyridin-3-ylethynyl)-1,3-oxazole-5-carboxylate

C13H10N2O3 — CID 162391910

IUPACethyl 2-(2-pyridin-3-ylethynyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(C#Cc2cccnc2)o1
InChIInChI=1S/C13H10N2O3/c1-2-17-13(16)11-9-15-12(18-11)6-5-10-4-3-7-14-8-10/h3-4,7-9H,2H2,1H3
InChIKeyIURVQLACHBOZJH-UHFFFAOYSA-N
MW242.23 g/mol
LogP1.65
Rot. Bonds2

About ethyl 2-(2-pyridin-3-ylethynyl)-1,3-oxazole-5-carboxylate

ethyl 2-(2-pyridin-3-ylethynyl)-1,3-oxazole-5-carboxylate (PubChem CID 162391910) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is ethyl 2-(2-pyridin-3-ylethynyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-pyridin-3-ylethynyl)-1,3-oxazole-5-carboxylate
PubChem CID162391910
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Nameethyl 2-(2-pyridin-3-ylethynyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(C#Cc2cccnc2)o1
InChIInChI=1S/C13H10N2O3/c1-2-17-13(16)11-9-15-12(18-11)6-5-10-4-3-7-14-8-10/h3-4,7-9H,2H2,1H3
InChIKeyIURVQLACHBOZJH-UHFFFAOYSA-N
XLogP1.65
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-1,3-oxazole-5-carboxylate
CID 12639612
diethyl 3-(2-pyridin-3-ylethynyl)-1H-pyrrole-2,4-dicarboxylate
CID 156784115
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
ethyl 3-ethoxy-4-(pyridin-3-ylmethoxy)benzoate
CID 91682643
ethyl 2-formyl-1,3-oxazole-5-carboxylate
CID 119087702
ethyl 6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate
CID 13365786
ethyl 4-methoxy-3-(pyridin-3-ylmethoxy)benzoate
CID 91682546
ethyl benzoate;pyridine-3-carboxamide
CID 175250777
butyl 2-methyl-1,3-oxazole-5-carboxylate
CID 135122446
ethyl 2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 158434340
ethyl 6-pyridin-3-yloxypyridine-3-carboxylate
CID 23149048

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-pyridin-3-ylethynyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-(2-pyridin-3-ylethynyl)-1,3-oxazole-5-carboxylate (CID 162391910) is ethyl 2-(2-pyridin-3-ylethynyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-pyridin-3-ylethynyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2-pyridin-3-ylethynyl)-1,3-oxazole-5-carboxylate is CCOC(=O)c1cnc(C#Cc2cccnc2)o1.
What is the InChIKey of ethyl 2-(2-pyridin-3-ylethynyl)-1,3-oxazole-5-carboxylate?
The InChIKey is IURVQLACHBOZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c1-2-17-13(16)11-9-15-12(18-11)6-5-10-4-3-7-14-8-10/h3-4,7-9H,2H2,1H3.
What are the key properties of ethyl 2-(2-pyridin-3-ylethynyl)-1,3-oxazole-5-carboxylate?
ethyl 2-(2-pyridin-3-ylethynyl)-1,3-oxazole-5-carboxylate has a molecular weight of 242.23 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-pyridin-3-ylethynyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 162391910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).