3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole

C9H6BrIN2O — CID 64787760

IUPAC3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
SMILESBrc1cccc(-c2noc(CI)n2)c1
InChIInChI=1S/C9H6BrIN2O/c10-7-3-1-2-6(4-7)9-12-8(5-11)14-13-9/h1-4H,5H2
InChIKeyPMDPUZMJCDVVEZ-UHFFFAOYSA-N
MW364.97 g/mol
LogP3.43
Rot. Bonds2

About 3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole

3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole (PubChem CID 64787760) has the molecular formula C9H6BrIN2O and a molecular weight of 364.97 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
PubChem CID64787760
Molecular FormulaC9H6BrIN2O
Molecular Weight364.97 g/mol
Exact Mass363.87
IUPAC Name3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
SMILESBrc1cccc(-c2noc(CI)n2)c1
InChIInChI=1S/C9H6BrIN2O/c10-7-3-1-2-6(4-7)9-12-8(5-11)14-13-9/h1-4H,5H2
InChIKeyPMDPUZMJCDVVEZ-UHFFFAOYSA-N
XLogP3.43
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.97
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60683326
3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81073510
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348158
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79463985
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol
CID 106672017
(2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 107773667
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
CID 66219109
3-(3-bromophenyl)-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 8895415
2-[2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione
CID 8895528
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine
CID 79530204
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 43471110
1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63348390

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole (CID 64787760) is 3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole is Brc1cccc(-c2noc(CI)n2)c1.
What is the InChIKey of 3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole?
The InChIKey is PMDPUZMJCDVVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrIN2O/c10-7-3-1-2-6(4-7)9-12-8(5-11)14-13-9/h1-4H,5H2.
What are the key properties of 3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole?
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole has a molecular weight of 364.97 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 64787760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).