3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole

C10H9BrN2O — CID 23404141

IUPAC3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C10H9BrN2O/c1-7-12-10(13-14-7)6-8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
InChIKeyKYEHXGWKDRTGRQ-UHFFFAOYSA-N
MW253.10 g/mol
LogP2.73
Rot. Bonds2

About 3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole

3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 23404141) has the molecular formula C10H9BrN2O and a molecular weight of 253.10 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID23404141
Molecular FormulaC10H9BrN2O
Molecular Weight253.10 g/mol
Exact Mass251.99
IUPAC Name3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C10H9BrN2O/c1-7-12-10(13-14-7)6-8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
InChIKeyKYEHXGWKDRTGRQ-UHFFFAOYSA-N
XLogP2.73
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]phenol
CID 15001229
[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]phenyl]methanamine
CID 163469065
3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole
CID 56648292
3-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-oxadiazole
CID 12762723
(1R)-1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 93259640
ethyl 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 79474742
1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 43470432
3-[[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 166235865
3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81072267
1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63346845
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 62048503
3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 63347742

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole (CID 23404141) is 3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(Cc2ccc(Br)cc2)no1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is KYEHXGWKDRTGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O/c1-7-12-10(13-14-7)6-8-2-4-9(11)5-3-8/h2-5H,6H2,1H3.
What are the key properties of 3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole?
3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 253.10 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 23404141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).