ethyl 2-chloro-5-methyl-1,3-oxazole-4-carboxylate

C7H8ClNO3 — CID 66524335

IUPACethyl 2-chloro-5-methyl-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(Cl)oc1C
InChIInChI=1S/C7H8ClNO3/c1-3-11-6(10)5-4(2)12-7(8)9-5/h3H2,1-2H3
InChIKeyIXPWETYWMRJUOF-UHFFFAOYSA-N
MW189.60 g/mol
LogP1.81
Rot. Bonds2

About ethyl 2-chloro-5-methyl-1,3-oxazole-4-carboxylate

ethyl 2-chloro-5-methyl-1,3-oxazole-4-carboxylate (PubChem CID 66524335) has the molecular formula C7H8ClNO3 and a molecular weight of 189.60 g/mol. Its IUPAC name is ethyl 2-chloro-5-methyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-5-methyl-1,3-oxazole-4-carboxylate
PubChem CID66524335
Molecular FormulaC7H8ClNO3
Molecular Weight189.60 g/mol
Exact Mass189.02
IUPAC Nameethyl 2-chloro-5-methyl-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(Cl)oc1C
InChIInChI=1S/C7H8ClNO3/c1-3-11-6(10)5-4(2)12-7(8)9-5/h3H2,1-2H3
InChIKeyIXPWETYWMRJUOF-UHFFFAOYSA-N
XLogP1.81
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.60
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-chloro-5-methyl-1,3-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-methyl-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-chloro-5-methyl-1,3-oxazole-4-carboxylate (CID 66524335) is ethyl 2-chloro-5-methyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-chloro-5-methyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-chloro-5-methyl-1,3-oxazole-4-carboxylate is CCOC(=O)c1nc(Cl)oc1C.
What is the InChIKey of ethyl 2-chloro-5-methyl-1,3-oxazole-4-carboxylate?
The InChIKey is IXPWETYWMRJUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO3/c1-3-11-6(10)5-4(2)12-7(8)9-5/h3H2,1-2H3.
What are the key properties of ethyl 2-chloro-5-methyl-1,3-oxazole-4-carboxylate?
ethyl 2-chloro-5-methyl-1,3-oxazole-4-carboxylate has a molecular weight of 189.60 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-methyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 66524335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).