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

C13H13BrN2O2 — CID 63344518

IUPAC4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1nc(Cc2ccccc2Br)no1
InChIInChI=1S/C13H13BrN2O2/c1-9(17)6-7-13-15-12(16-18-13)8-10-4-2-3-5-11(10)14/h2-5H,6-8H2,1H3
InChIKeyIPBJXSTZKBVWJI-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.94
Rot. Bonds5

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

4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 63344518) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID63344518
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1nc(Cc2ccccc2Br)no1
InChIInChI=1S/C13H13BrN2O2/c1-9(17)6-7-13-15-12(16-18-13)8-10-4-2-3-5-11(10)14/h2-5H,6-8H2,1H3
InChIKeyIPBJXSTZKBVWJI-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-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 63344609
4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 82806983
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 62828441
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349792
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344563
4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344782
1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115078997
4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 114015505
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835195
4-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 113337370
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 62828439
2-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 55123446

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one (CID 63344518) is 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)CCc1nc(Cc2ccccc2Br)no1.
What is the InChIKey of 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is IPBJXSTZKBVWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-9(17)6-7-13-15-12(16-18-13)8-10-4-2-3-5-11(10)14/h2-5H,6-8H2,1H3.
What are the key properties of 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
4-[3-[(2-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 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 63344518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).