4-but-2-ynyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one

C13H10ClFN2O2 — CID 135368832

IUPAC4-but-2-ynyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESCC#CCn1c(Cc2c(F)cccc2Cl)noc1=O
InChIInChI=1S/C13H10ClFN2O2/c1-2-3-7-17-12(16-19-13(17)18)8-9-10(14)5-4-6-11(9)15/h4-6H,7-8H2,1H3
InChIKeyGTTKUQXKJOVGRX-UHFFFAOYSA-N
MW280.69 g/mol
LogP2.24
Rot. Bonds3

About 4-but-2-ynyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one

4-but-2-ynyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 135368832) has the molecular formula C13H10ClFN2O2 and a molecular weight of 280.69 g/mol. Its IUPAC name is 4-but-2-ynyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-but-2-ynyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID135368832
Molecular FormulaC13H10ClFN2O2
Molecular Weight280.69 g/mol
Exact Mass280.04
IUPAC Name4-but-2-ynyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESCC#CCn1c(Cc2c(F)cccc2Cl)noc1=O
InChIInChI=1S/C13H10ClFN2O2/c1-2-3-7-17-12(16-19-13(17)18)8-9-10(14)5-4-6-11(9)15/h4-6H,7-8H2,1H3
InChIKeyGTTKUQXKJOVGRX-UHFFFAOYSA-N
XLogP2.24
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-but-2-ynyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one (CID 135368832) is 4-but-2-ynyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-but-2-ynyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-but-2-ynyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one is CC#CCn1c(Cc2c(F)cccc2Cl)noc1=O.
What is the InChIKey of 4-but-2-ynyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is GTTKUQXKJOVGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2/c1-2-3-7-17-12(16-19-13(17)18)8-9-10(14)5-4-6-11(9)15/h4-6H,7-8H2,1H3.
What are the key properties of 4-but-2-ynyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
4-but-2-ynyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 280.69 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135368832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).