4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile

C13H12N4O — CID 10037288

IUPAC4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc(N3CCCC3)no2)cc1
InChIInChI=1S/C13H12N4O/c14-9-10-3-5-11(6-4-10)12-15-13(16-18-12)17-7-1-2-8-17/h3-6H,1-2,7-8H2
InChIKeyXINOKHJWDBWGIJ-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.21
Rot. Bonds2

About 4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile

4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile (PubChem CID 10037288) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile
PubChem CID10037288
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc(N3CCCC3)no2)cc1
InChIInChI=1S/C13H12N4O/c14-9-10-3-5-11(6-4-10)12-15-13(16-18-12)17-7-1-2-8-17/h3-6H,1-2,7-8H2
InChIKeyXINOKHJWDBWGIJ-UHFFFAOYSA-N
XLogP2.21
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527061
4-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136771054
2-fluoro-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 106527582
5-(2,3-dihydro-1H-isoindol-5-yl)-3-pyrrolidin-1-yl-1,2,4-oxadiazole
CID 116806663
5-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline
CID 107813852
4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 104656617
2-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 133481529
4-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104676829
4-[3-(1-hydroxyethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 102660571
4-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526858
5-phenyl-3-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-oxadiazole
CID 133483076
[5-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)furan-2-yl]methanamine
CID 116807317

Frequently Asked Questions

What is the IUPAC name of 4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile?
The IUPAC name of 4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile (CID 10037288) is 4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile.
What is the SMILES notation for 4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile?
The canonical SMILES for 4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile is N#Cc1ccc(-c2nc(N3CCCC3)no2)cc1.
What is the InChIKey of 4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile?
The InChIKey is XINOKHJWDBWGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c14-9-10-3-5-11(6-4-10)12-15-13(16-18-12)17-7-1-2-8-17/h3-6H,1-2,7-8H2.
What are the key properties of 4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile?
4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile has a molecular weight of 240.27 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile is sourced from PubChem (CID 10037288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).