methyl 3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazole-4-carboxylate

C11H8ClNO4 — CID 22334912

IUPACmethyl 3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)[nH]oc1=O
InChIInChI=1S/C11H8ClNO4/c1-16-10(14)8-9(13-17-11(8)15)6-2-4-7(12)5-3-6/h2-5,13H,1H3
InChIKeyATQIFCKNJJALEN-UHFFFAOYSA-N
MW253.64 g/mol
LogP2.07
Rot. Bonds2

About methyl 3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazole-4-carboxylate

methyl 3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazole-4-carboxylate (PubChem CID 22334912) has the molecular formula C11H8ClNO4 and a molecular weight of 253.64 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazole-4-carboxylate
PubChem CID22334912
Molecular FormulaC11H8ClNO4
Molecular Weight253.64 g/mol
Exact Mass253.01
IUPAC Namemethyl 3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)[nH]oc1=O
InChIInChI=1S/C11H8ClNO4/c1-16-10(14)8-9(13-17-11(8)15)6-2-4-7(12)5-3-6/h2-5,13H,1H3
InChIKeyATQIFCKNJJALEN-UHFFFAOYSA-N
XLogP2.07
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.64
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazole-4-carboxylate (CID 22334912) is methyl 3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2)[nH]oc1=O.
What is the InChIKey of methyl 3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazole-4-carboxylate?
The InChIKey is ATQIFCKNJJALEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO4/c1-16-10(14)8-9(13-17-11(8)15)6-2-4-7(12)5-3-6/h2-5,13H,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazole-4-carboxylate?
methyl 3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazole-4-carboxylate has a molecular weight of 253.64 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 22334912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).