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

C9H4BrN3O — CID 114771083

IUPAC3-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile
SMILESN#Cc1cccc(-c2nnc(Br)o2)c1
InChIInChI=1S/C9H4BrN3O/c10-9-13-12-8(14-9)7-3-1-2-6(4-7)5-11/h1-4H
InChIKeyKYRJBHTWPMMLPC-UHFFFAOYSA-N
MW250.06 g/mol
LogP2.37
Rot. Bonds1

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

3-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile (PubChem CID 114771083) has the molecular formula C9H4BrN3O and a molecular weight of 250.06 g/mol. Its IUPAC name is 3-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile
PubChem CID114771083
Molecular FormulaC9H4BrN3O
Molecular Weight250.06 g/mol
Exact Mass248.95
IUPAC Name3-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile
SMILESN#Cc1cccc(-c2nnc(Br)o2)c1
InChIInChI=1S/C9H4BrN3O/c10-9-13-12-8(14-9)7-3-1-2-6(4-7)5-11/h1-4H
InChIKeyKYRJBHTWPMMLPC-UHFFFAOYSA-N
XLogP2.37
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.06
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile
CID 114771370
ethane;3-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 144584571
3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 24776451
3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 53495040
3-(2,6-dibromophenyl)benzonitrile
CID 153317641
2-bromo-5-naphthalen-2-yl-1,3,4-oxadiazole
CID 114771088
3-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]benzonitrile
CID 55039801
3-[5-[3-(propylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile
CID 62137630
3-(5-chloro-1,2-oxazol-3-yl)benzonitrile
CID 18612646
3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 113233875
3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 113233905
3-(5-methylfuran-2-yl)benzonitrile
CID 4058362

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile?
The IUPAC name of 3-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile (CID 114771083) is 3-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile.
What is the SMILES notation for 3-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile?
The canonical SMILES for 3-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile is N#Cc1cccc(-c2nnc(Br)o2)c1.
What is the InChIKey of 3-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile?
The InChIKey is KYRJBHTWPMMLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrN3O/c10-9-13-12-8(14-9)7-3-1-2-6(4-7)5-11/h1-4H.
What are the key properties of 3-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile?
3-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile has a molecular weight of 250.06 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile is sourced from PubChem (CID 114771083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).