1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one

C13H13BrN2O2 — CID 63346845

IUPAC1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCC(=O)Cc1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C13H13BrN2O2/c1-2-11(17)8-13-15-12(16-18-13)7-9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyYUIHVPNJYHHPIM-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.94
Rot. Bonds5

About 1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one

1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 63346845) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID63346845
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCC(=O)Cc1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C13H13BrN2O2/c1-2-11(17)8-13-15-12(16-18-13)7-9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyYUIHVPNJYHHPIM-UHFFFAOYSA-N
XLogP2.94
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344252
1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115079073
3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole
CID 56648292
1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344884
1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63346618
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344195
1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63345558
3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81072267
3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole
CID 23404141
1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 55202967
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 62048503
2-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 61335873

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one (CID 63346845) is 1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one is CCC(=O)Cc1nc(Cc2ccc(Br)cc2)no1.
What is the InChIKey of 1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is YUIHVPNJYHHPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-2-11(17)8-13-15-12(16-18-13)7-9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 309.16 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 63346845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).