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

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Related Compounds

3-amino-4-benzyl-1,2,4-oxadiazol-5-one
CID 11819868
4-benzyl-3-methyl-1,2,4-oxadiazol-5-one
CID 15041338
1-benzylbenzimidazole-2-carbonitrile
CID 15363638
1-benzyl-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione
CID 15495786
3-benzyl-4-oxothieno[3,2-d]pyrimidine-2-carbonitrile
CID 10706927
3-amino-2-benzyl-1-oxo-2,7-naphthyridine-4-carbonitrile
CID 10564390
3-benzyl-4-(methylamino)-2-oxo-1H-imidazole-5-carbonitrile
CID 10513541
1,3-dibenzyl-5,6-dimethylpyrimidine-2,4-dione
CID 11975773
1,3-dibenzylphenanthro[9,10-d]imidazol-2-one
CID 11509882
2-[(5-oxo-3-pyridin-2-yl-1,2,4-oxadiazol-4-yl)methyl]benzonitrile
CID 51102940
4-[[4-(hydroxymethyl)phenyl]methyl]-3-pyridin-2-yl-1,2,4-oxadiazol-5-one
CID 110005318
1,3-dibenzyl-6-methyl-1,3,5-triazine-2,4-dione
CID 118357157

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).