methyl 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

C13H10ClFN2O3 — CID 79733584

IUPACmethyl 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2nc(-c3ccc(F)c(Cl)c3)no2)CC1
InChIInChI=1S/C13H10ClFN2O3/c1-19-12(18)13(4-5-13)11-16-10(17-20-11)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3
InChIKeyRQHYCPRFZXTJJY-UHFFFAOYSA-N
MW296.69 g/mol
LogP2.73
Rot. Bonds3

About methyl 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

methyl 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (PubChem CID 79733584) has the molecular formula C13H10ClFN2O3 and a molecular weight of 296.69 g/mol. Its IUPAC name is methyl 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
PubChem CID79733584
Molecular FormulaC13H10ClFN2O3
Molecular Weight296.69 g/mol
Exact Mass296.04
IUPAC Namemethyl 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2nc(-c3ccc(F)c(Cl)c3)no2)CC1
InChIInChI=1S/C13H10ClFN2O3/c1-19-12(18)13(4-5-13)11-16-10(17-20-11)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3
InChIKeyRQHYCPRFZXTJJY-UHFFFAOYSA-N
XLogP2.73
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.69
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (CID 79733584) is methyl 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is COC(=O)C1(c2nc(-c3ccc(F)c(Cl)c3)no2)CC1.
What is the InChIKey of methyl 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The InChIKey is RQHYCPRFZXTJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3/c1-19-12(18)13(4-5-13)11-16-10(17-20-11)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
methyl 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate has a molecular weight of 296.69 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 79733584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).