2-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile

C16H10FN3O2 — CID 1434977

IUPAC2-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(-c2ccc(F)cc2)noc1=O
InChIInChI=1S/C16H10FN3O2/c17-14-7-5-11(6-8-14)15-19-22-16(21)20(15)10-13-4-2-1-3-12(13)9-18/h1-8H,10H2
InChIKeyQDLNXPNNNSWVME-UHFFFAOYSA-N
MW295.27 g/mol
LogP2.56
Rot. Bonds3

About 2-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile

2-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile (PubChem CID 1434977) has the molecular formula C16H10FN3O2 and a molecular weight of 295.27 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile
PubChem CID1434977
Molecular FormulaC16H10FN3O2
Molecular Weight295.27 g/mol
Exact Mass295.08
IUPAC Name2-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(-c2ccc(F)cc2)noc1=O
InChIInChI=1S/C16H10FN3O2/c17-14-7-5-11(6-8-14)15-19-22-16(21)20(15)10-13-4-2-1-3-12(13)9-18/h1-8H,10H2
InChIKeyQDLNXPNNNSWVME-UHFFFAOYSA-N
XLogP2.56
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile (CID 1434977) is 2-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(-c2ccc(F)cc2)noc1=O.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile?
The InChIKey is QDLNXPNNNSWVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O2/c17-14-7-5-11(6-8-14)15-19-22-16(21)20(15)10-13-4-2-1-3-12(13)9-18/h1-8H,10H2.
What are the key properties of 2-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile?
2-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile has a molecular weight of 295.27 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 1434977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).