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

C6H6ClNO3 — CID 2763184

IUPACethyl 2-chloro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(Cl)n1
InChIInChI=1S/C6H6ClNO3/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3
InChIKeySYWQOPRAPDMWMC-UHFFFAOYSA-N
MW175.57 g/mol
LogP1.50
Rot. Bonds2

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

ethyl 2-chloro-1,3-oxazole-4-carboxylate (PubChem CID 2763184) has the molecular formula C6H6ClNO3 and a molecular weight of 175.57 g/mol. Its IUPAC name is ethyl 2-chloro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-1,3-oxazole-4-carboxylate
PubChem CID2763184
Molecular FormulaC6H6ClNO3
Molecular Weight175.57 g/mol
Exact Mass175.00
IUPAC Nameethyl 2-chloro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(Cl)n1
InChIInChI=1S/C6H6ClNO3/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3
InChIKeySYWQOPRAPDMWMC-UHFFFAOYSA-N
XLogP1.50
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.57
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyloxazole-4-carboxylic acid
CID 539404
Ethyl 2-methyl-1,3-oxazole-4-carboxylate
CID 10402496
Ethyl 2-amino-1,3-oxazole-4-carboxylate
CID 319549
Ethyl oxazole-4-carboxylate
CID 2763217
Methyl 2-(chloromethyl)oxazole-4-carboxylate
CID 2763199
Methyl 2-methyl-1,3-oxazole-4-carboxylate
CID 10855551
Methyl oxazole-4-carboxylate
CID 22647202
2-Chloro-1,3-oxazole-4-carboxylic acid
CID 44182043
Ethyl 2-ethynyl-1,3-oxazole-4-carboxylate
CID 11194529
Ethyl 2-formyl-1,3-oxazole-4-carboxylate
CID 10583255
Ethyl 2-(2-bromoethyl)-1,3-oxazole-4-carboxylate
CID 10857806
Methyl 2-bromomethyl-4-oxazolecarboxylate
CID 10955062

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-chloro-1,3-oxazole-4-carboxylate (CID 2763184) is ethyl 2-chloro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-chloro-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-chloro-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(Cl)n1.
What is the InChIKey of ethyl 2-chloro-1,3-oxazole-4-carboxylate?
The InChIKey is SYWQOPRAPDMWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO3/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3.
What are the key properties of ethyl 2-chloro-1,3-oxazole-4-carboxylate?
ethyl 2-chloro-1,3-oxazole-4-carboxylate has a molecular weight of 175.57 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 2763184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).