3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole

C10H9BrN2O2 — CID 130536091

IUPAC3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(CBr)no2)cc1
InChIInChI=1S/C10H9BrN2O2/c1-14-8-4-2-7(3-5-8)10-12-9(6-11)13-15-10/h2-5H,6H2,1H3
InChIKeyWATBYHPPJYESAY-UHFFFAOYSA-N
MW269.10 g/mol
LogP2.64
Rot. Bonds3

About 3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole

3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 130536091) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID130536091
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC Name3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(CBr)no2)cc1
InChIInChI=1S/C10H9BrN2O2/c1-14-8-4-2-7(3-5-8)10-12-9(6-11)13-15-10/h2-5H,6H2,1H3
InChIKeyWATBYHPPJYESAY-UHFFFAOYSA-N
XLogP2.64
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;3-ethyl-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 143067916
1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62646611
4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 61375130
3-methoxy-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 10352930
3-[(4-methoxyphenoxy)methyl]-5-phenyl-1,2,4-oxadiazole
CID 42692255
3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 78878775
3-[(4-ethoxyphenyl)sulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 55553266
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-ethylbutanoate
CID 60562016
5-(4-methoxyphenyl)-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 146064496
5-(4-methoxyphenyl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 31530857
3-[(2,4-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 78878790
N-[(3,4-dimethoxyphenyl)methyl]-N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 134001018

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole (CID 130536091) is 3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2nc(CBr)no2)cc1.
What is the InChIKey of 3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is WATBYHPPJYESAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c1-14-8-4-2-7(3-5-8)10-12-9(6-11)13-15-10/h2-5H,6H2,1H3.
What are the key properties of 3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 269.10 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 130536091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).