ethyl 3-(5-chloro-3-pyridinyl)-5-methyl-4H-1,2-oxazole-5-carboxylate

C12H13ClN2O3 — CID 118270962

IUPACethyl 3-(5-chloro-3-pyridinyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(C)CC(c2cncc(Cl)c2)=NO1
InChIInChI=1S/C12H13ClN2O3/c1-3-17-11(16)12(2)5-10(15-18-12)8-4-9(13)7-14-6-8/h4,6-7H,3,5H2,1-2H3
InChIKeyUHGXFJPVFLRTHX-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.18
Rot. Bonds3

About ethyl 3-(5-chloro-3-pyridinyl)-5-methyl-4H-1,2-oxazole-5-carboxylate

ethyl 3-(5-chloro-3-pyridinyl)-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 118270962) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is ethyl 3-(5-chloro-3-pyridinyl)-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(5-chloro-3-pyridinyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID118270962
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Nameethyl 3-(5-chloro-3-pyridinyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(C)CC(c2cncc(Cl)c2)=NO1
InChIInChI=1S/C12H13ClN2O3/c1-3-17-11(16)12(2)5-10(15-18-12)8-4-9(13)7-14-6-8/h4,6-7H,3,5H2,1-2H3
InChIKeyUHGXFJPVFLRTHX-UHFFFAOYSA-N
XLogP2.18
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-chloro-3-pyridinyl)-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-(5-chloro-3-pyridinyl)-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 118270962) is ethyl 3-(5-chloro-3-pyridinyl)-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(5-chloro-3-pyridinyl)-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-(5-chloro-3-pyridinyl)-5-methyl-4H-1,2-oxazole-5-carboxylate is CCOC(=O)C1(C)CC(c2cncc(Cl)c2)=NO1.
What is the InChIKey of ethyl 3-(5-chloro-3-pyridinyl)-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is UHGXFJPVFLRTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-3-17-11(16)12(2)5-10(15-18-12)8-4-9(13)7-14-6-8/h4,6-7H,3,5H2,1-2H3.
What are the key properties of ethyl 3-(5-chloro-3-pyridinyl)-5-methyl-4H-1,2-oxazole-5-carboxylate?
ethyl 3-(5-chloro-3-pyridinyl)-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 268.70 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chloro-3-pyridinyl)-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 118270962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).