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

C13H13BrN2O2 — CID 63344563

IUPAC3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(Cc2ccccc2Br)no1
InChIInChI=1S/C13H13BrN2O2/c1-8(9(2)17)13-15-12(16-18-13)7-10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3
InChIKeyUFEQOMMIESURGO-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.12
Rot. Bonds4

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

3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 63344563) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID63344563
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(Cc2ccccc2Br)no1
InChIInChI=1S/C13H13BrN2O2/c1-8(9(2)17)13-15-12(16-18-13)7-10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3
InChIKeyUFEQOMMIESURGO-UHFFFAOYSA-N
XLogP3.12
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one (CID 63344563) is 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)C(C)c1nc(Cc2ccccc2Br)no1.
What is the InChIKey of 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is UFEQOMMIESURGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-8(9(2)17)13-15-12(16-18-13)7-10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 309.16 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 63344563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).