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

C9H4BrN3O — CID 114771370

IUPAC4-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nnc(Br)o2)cc1
InChIInChI=1S/C9H4BrN3O/c10-9-13-12-8(14-9)7-3-1-6(5-11)2-4-7/h1-4H
InChIKeyLPOAKRSZHNFXKK-UHFFFAOYSA-N
MW250.06 g/mol
LogP2.37
Rot. Bonds1

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

4-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile (PubChem CID 114771370) has the molecular formula C9H4BrN3O and a molecular weight of 250.06 g/mol. Its IUPAC name is 4-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile
PubChem CID114771370
Molecular FormulaC9H4BrN3O
Molecular Weight250.06 g/mol
Exact Mass248.95
IUPAC Name4-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nnc(Br)o2)cc1
InChIInChI=1S/C9H4BrN3O/c10-9-13-12-8(14-9)7-3-1-6(5-11)2-4-7/h1-4H
InChIKeyLPOAKRSZHNFXKK-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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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile?
The IUPAC name of 4-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile (CID 114771370) is 4-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile?
The canonical SMILES for 4-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile is N#Cc1ccc(-c2nnc(Br)o2)cc1.
What is the InChIKey of 4-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile?
The InChIKey is LPOAKRSZHNFXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrN3O/c10-9-13-12-8(14-9)7-3-1-6(5-11)2-4-7/h1-4H.
What are the key properties of 4-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile?
4-(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 4-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile is sourced from PubChem (CID 114771370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).