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

C14H15BrN2O2 — CID 63344195

IUPAC1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCCC(=O)Cc1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C14H15BrN2O2/c1-2-4-12(18)9-14-16-13(17-19-14)8-10-5-3-6-11(15)7-10/h3,5-7H,2,4,8-9H2,1H3
InChIKeyJAALBLDKXVHAJJ-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.33
Rot. Bonds6

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

1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 63344195) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID63344195
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCCC(=O)Cc1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C14H15BrN2O2/c1-2-4-12(18)9-14-16-13(17-19-14)8-10-5-3-6-11(15)7-10/h3,5-7H,2,4,8-9H2,1H3
InChIKeyJAALBLDKXVHAJJ-UHFFFAOYSA-N
XLogP3.33
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63346618
1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344251
3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119911756
1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63346845
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
CID 63346227
2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119913158
N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 54924642
1-amino-3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66003567
3-[(3-bromophenyl)methyl]-5-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole
CID 91644382
N-[2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]methanesulfonamide
CID 86947261
1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344754
1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 64672428

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 63344195) is 1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one is CCCC(=O)Cc1nc(Cc2cccc(Br)c2)no1.
What is the InChIKey of 1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is JAALBLDKXVHAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-2-4-12(18)9-14-16-13(17-19-14)8-10-5-3-6-11(15)7-10/h3,5-7H,2,4,8-9H2,1H3.
What are the key properties of 1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one?
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 323.19 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 63344195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).