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

C10H6BrN3O — CID 178014535

IUPAC2-(bromomethyl)-5-(1,3,4-oxadiazol-2-yl)benzonitrile
SMILESN#Cc1cc(-c2nnco2)ccc1CBr
InChIInChI=1S/C10H6BrN3O/c11-4-8-2-1-7(3-9(8)5-12)10-14-13-6-15-10/h1-3,6H,4H2
InChIKeyWHPUHPVWTAHBPN-UHFFFAOYSA-N
MW264.08 g/mol
LogP2.50
Rot. Bonds2

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

2-(bromomethyl)-5-(1,3,4-oxadiazol-2-yl)benzonitrile (PubChem CID 178014535) has the molecular formula C10H6BrN3O and a molecular weight of 264.08 g/mol. Its IUPAC name is 2-(bromomethyl)-5-(1,3,4-oxadiazol-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(bromomethyl)-5-(1,3,4-oxadiazol-2-yl)benzonitrile
PubChem CID178014535
Molecular FormulaC10H6BrN3O
Molecular Weight264.08 g/mol
Exact Mass262.97
IUPAC Name2-(bromomethyl)-5-(1,3,4-oxadiazol-2-yl)benzonitrile
SMILESN#Cc1cc(-c2nnco2)ccc1CBr
InChIInChI=1S/C10H6BrN3O/c11-4-8-2-1-7(3-9(8)5-12)10-14-13-6-15-10/h1-3,6H,4H2
InChIKeyWHPUHPVWTAHBPN-UHFFFAOYSA-N
XLogP2.50
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.08
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3,4-oxadiazol-2-yl)-2-propan-2-ylbenzonitrile
CID 178014522
2-[[3-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]benzonitrile
CID 36994323
2-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole
CID 2372912
2-[2-bromo-4-(1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole
CID 142792757
2-[4-bromo-3-(methoxymethyl)phenyl]-1,3,4-oxadiazole
CID 170557804
2-(4-bromo-3-iodophenyl)-1,3,4-oxadiazole
CID 171373723
2-(4-bromo-3-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 171373742
4-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile
CID 28713347
4-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile
CID 28713696
3-[[4-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]benzonitrile
CID 17395288
2-chloro-4-(2-hydroxypropylamino)-3-methylbenzonitrile;ethane;2-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 166112085
5-[[2-methyl-4-(1,3,4-oxadiazol-2-yl)anilino]methyl]thiophene-2-carbonitrile
CID 115743943

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-(1,3,4-oxadiazol-2-yl)benzonitrile?
The IUPAC name of 2-(bromomethyl)-5-(1,3,4-oxadiazol-2-yl)benzonitrile (CID 178014535) is 2-(bromomethyl)-5-(1,3,4-oxadiazol-2-yl)benzonitrile.
What is the SMILES notation for 2-(bromomethyl)-5-(1,3,4-oxadiazol-2-yl)benzonitrile?
The canonical SMILES for 2-(bromomethyl)-5-(1,3,4-oxadiazol-2-yl)benzonitrile is N#Cc1cc(-c2nnco2)ccc1CBr.
What is the InChIKey of 2-(bromomethyl)-5-(1,3,4-oxadiazol-2-yl)benzonitrile?
The InChIKey is WHPUHPVWTAHBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN3O/c11-4-8-2-1-7(3-9(8)5-12)10-14-13-6-15-10/h1-3,6H,4H2.
What are the key properties of 2-(bromomethyl)-5-(1,3,4-oxadiazol-2-yl)benzonitrile?
2-(bromomethyl)-5-(1,3,4-oxadiazol-2-yl)benzonitrile has a molecular weight of 264.08 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-(1,3,4-oxadiazol-2-yl)benzonitrile is sourced from PubChem (CID 178014535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).