4-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)butanenitrile

C12H11N3O2 — CID 645910

IUPAC4-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)butanenitrile
SMILESN#CCCCn1c(-c2ccccc2)noc1=O
InChIInChI=1S/C12H11N3O2/c13-8-4-5-9-15-11(14-17-12(15)16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,9H2
InChIKeyZZYNQNSYORMWBN-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.81
Rot. Bonds4

About 4-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)butanenitrile

4-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)butanenitrile (PubChem CID 645910) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)butanenitrile.

Molecular Properties

Compound Name4-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)butanenitrile
PubChem CID645910
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name4-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)butanenitrile
SMILESN#CCCCn1c(-c2ccccc2)noc1=O
InChIInChI=1S/C12H11N3O2/c13-8-4-5-9-15-11(14-17-12(15)16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,9H2
InChIKeyZZYNQNSYORMWBN-UHFFFAOYSA-N
XLogP1.81
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-Fluoro-phenyl)-5-oxo-[1,2,4]oxadiazol-4-ylmethyl]-benzonitrile
CID 6487481
2-[3-(4-Chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile
CID 1435067
4-[3-(4-Chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]butanenitrile
CID 3228084
4-Methyl-3-phenyl-1,2,4-oxadiazol-5-one
CID 12266910
2-[[3-(4-Fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile
CID 1434977
3-(2-Fluorophenyl)-4-propan-2-yl-1,2,4-oxadiazol-5-one
CID 58578324
3-(2-Fluorophenyl)-4-methyl-1,2,4-oxadiazol-5-one
CID 117711144
3-Benzyl-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 135368975
3-[(3,3-Difluorocyclopentyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 135371009
2-[3-(4-Fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile
CID 6487482
4-[(3-Fluorophenyl)methyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 48730004
4-(2,2-Difluoroethyl)-3-(2-methylphenyl)-1,2,4-oxadiazol-5-one
CID 60306251

Frequently Asked Questions

What is the IUPAC name of 4-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)butanenitrile?
The IUPAC name of 4-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)butanenitrile (CID 645910) is 4-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)butanenitrile.
What is the SMILES notation for 4-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)butanenitrile?
The canonical SMILES for 4-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)butanenitrile is N#CCCCn1c(-c2ccccc2)noc1=O.
What is the InChIKey of 4-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)butanenitrile?
The InChIKey is ZZYNQNSYORMWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c13-8-4-5-9-15-11(14-17-12(15)16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,9H2.
What are the key properties of 4-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)butanenitrile?
4-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)butanenitrile has a molecular weight of 229.24 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)butanenitrile is sourced from PubChem (CID 645910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).