3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazole

C9H7BrN2O — CID 54772378

IUPAC3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2ncon2)cc1Br
InChIInChI=1S/C9H7BrN2O/c1-6-2-3-7(4-8(6)10)9-11-5-13-12-9/h2-5H,1H3
InChIKeyNDUMAESVXYXAKT-UHFFFAOYSA-N
MW239.07 g/mol
LogP2.81
Rot. Bonds1

About 3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazole

3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 54772378) has the molecular formula C9H7BrN2O and a molecular weight of 239.07 g/mol. Its IUPAC name is 3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazole
PubChem CID54772378
Molecular FormulaC9H7BrN2O
Molecular Weight239.07 g/mol
Exact Mass237.97
IUPAC Name3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2ncon2)cc1Br
InChIInChI=1S/C9H7BrN2O/c1-6-2-3-7(4-8(6)10)9-11-5-13-12-9/h2-5H,1H3
InChIKeyNDUMAESVXYXAKT-UHFFFAOYSA-N
XLogP2.81
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazole (CID 54772378) is 3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2ncon2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is NDUMAESVXYXAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O/c1-6-2-3-7(4-8(6)10)9-11-5-13-12-9/h2-5H,1H3.
What are the key properties of 3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazole?
3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 239.07 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 54772378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).