methyl 5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carboxylate

C10H7ClN2O3 — CID 935360

IUPACmethyl 5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCOC(=O)c1noc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C10H7ClN2O3/c1-15-10(14)8-12-9(16-13-8)6-2-4-7(11)5-3-6/h2-5H,1H3
InChIKeyYCPQNCSCSPMTOW-UHFFFAOYSA-N
MW238.63 g/mol
LogP2.18
Rot. Bonds2

About methyl 5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carboxylate

methyl 5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 935360) has the molecular formula C10H7ClN2O3 and a molecular weight of 238.63 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID935360
Molecular FormulaC10H7ClN2O3
Molecular Weight238.63 g/mol
Exact Mass238.01
IUPAC Namemethyl 5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCOC(=O)c1noc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C10H7ClN2O3/c1-15-10(14)8-12-9(16-13-8)6-2-4-7(11)5-3-6/h2-5H,1H3
InChIKeyYCPQNCSCSPMTOW-UHFFFAOYSA-N
XLogP2.18
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of methyl 5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carboxylate (CID 935360) is methyl 5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carboxylate is COC(=O)c1noc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of methyl 5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is YCPQNCSCSPMTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O3/c1-15-10(14)8-12-9(16-13-8)6-2-4-7(11)5-3-6/h2-5H,1H3.
What are the key properties of methyl 5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carboxylate?
methyl 5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 238.63 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 935360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).