4-benzyl-5-oxo-1,2,4-oxadiazole-3-carbonitrile

C10H7N3O2 — CID 121215728

IUPAC4-benzyl-5-oxo-1,2,4-oxadiazole-3-carbonitrile
SMILESN#Cc1noc(=O)n1Cc1ccccc1
InChIInChI=1S/C10H7N3O2/c11-6-9-12-15-10(14)13(9)7-8-4-2-1-3-5-8/h1-5H,7H2
InChIKeyXZYVARRDCKCTPX-UHFFFAOYSA-N
MW201.19 g/mol
LogP0.76
Rot. Bonds2

About 4-benzyl-5-oxo-1,2,4-oxadiazole-3-carbonitrile

4-benzyl-5-oxo-1,2,4-oxadiazole-3-carbonitrile (PubChem CID 121215728) has the molecular formula C10H7N3O2 and a molecular weight of 201.19 g/mol. Its IUPAC name is 4-benzyl-5-oxo-1,2,4-oxadiazole-3-carbonitrile.

Molecular Properties

Compound Name4-benzyl-5-oxo-1,2,4-oxadiazole-3-carbonitrile
PubChem CID121215728
Molecular FormulaC10H7N3O2
Molecular Weight201.19 g/mol
Exact Mass201.05
IUPAC Name4-benzyl-5-oxo-1,2,4-oxadiazole-3-carbonitrile
SMILESN#Cc1noc(=O)n1Cc1ccccc1
InChIInChI=1S/C10H7N3O2/c11-6-9-12-15-10(14)13(9)7-8-4-2-1-3-5-8/h1-5H,7H2
InChIKeyXZYVARRDCKCTPX-UHFFFAOYSA-N
XLogP0.76
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.19
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-benzyl-5-oxo-1,2,4-oxadiazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-oxo-1,2,4-oxadiazole-3-carbonitrile?
The IUPAC name of 4-benzyl-5-oxo-1,2,4-oxadiazole-3-carbonitrile (CID 121215728) is 4-benzyl-5-oxo-1,2,4-oxadiazole-3-carbonitrile.
What is the SMILES notation for 4-benzyl-5-oxo-1,2,4-oxadiazole-3-carbonitrile?
The canonical SMILES for 4-benzyl-5-oxo-1,2,4-oxadiazole-3-carbonitrile is N#Cc1noc(=O)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-oxo-1,2,4-oxadiazole-3-carbonitrile?
The InChIKey is XZYVARRDCKCTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2/c11-6-9-12-15-10(14)13(9)7-8-4-2-1-3-5-8/h1-5H,7H2.
What are the key properties of 4-benzyl-5-oxo-1,2,4-oxadiazole-3-carbonitrile?
4-benzyl-5-oxo-1,2,4-oxadiazole-3-carbonitrile has a molecular weight of 201.19 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-oxo-1,2,4-oxadiazole-3-carbonitrile is sourced from PubChem (CID 121215728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).