3-bromo-5-(3-bromo-5-nitrophenyl)-1,2,4-oxadiazole

C8H3Br2N3O3 — CID 112571731

IUPAC3-bromo-5-(3-bromo-5-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(Br)cc(-c2nc(Br)no2)c1
InChIInChI=1S/C8H3Br2N3O3/c9-5-1-4(2-6(3-5)13(14)15)7-11-8(10)12-16-7/h1-3H
InChIKeyTWQQNEZHAHMISW-UHFFFAOYSA-N
MW348.94 g/mol
LogP3.17
Rot. Bonds2

About 3-bromo-5-(3-bromo-5-nitrophenyl)-1,2,4-oxadiazole

3-bromo-5-(3-bromo-5-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 112571731) has the molecular formula C8H3Br2N3O3 and a molecular weight of 348.94 g/mol. Its IUPAC name is 3-bromo-5-(3-bromo-5-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-bromo-5-(3-bromo-5-nitrophenyl)-1,2,4-oxadiazole
PubChem CID112571731
Molecular FormulaC8H3Br2N3O3
Molecular Weight348.94 g/mol
Exact Mass346.85
IUPAC Name3-bromo-5-(3-bromo-5-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(Br)cc(-c2nc(Br)no2)c1
InChIInChI=1S/C8H3Br2N3O3/c9-5-1-4(2-6(3-5)13(14)15)7-11-8(10)12-16-7/h1-3H
InChIKeyTWQQNEZHAHMISW-UHFFFAOYSA-N
XLogP3.17
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.94
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-5-nitrophenyl)-5-chloro-1,3,4-oxadiazole
CID 114770827
3-bromo-5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazole
CID 107122764
1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 113396319
3-(3-bromo-5-nitrophenyl)pyridine
CID 119089037
5-(3-nitrophenyl)-1,2,4-oxadiazol-3-amine
CID 63692611
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
[5-(3-bromo-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112593878
2-[5-(3-fluoro-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine
CID 104636511
5-(3-fluoro-5-nitrophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 104637651
[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324976
3-bromo-5-[(4-nitrophenyl)methyl]-1,2,4-oxadiazole
CID 91667341
3-(4-bromophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole
CID 8895320

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-bromo-5-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-bromo-5-(3-bromo-5-nitrophenyl)-1,2,4-oxadiazole (CID 112571731) is 3-bromo-5-(3-bromo-5-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-bromo-5-(3-bromo-5-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-bromo-5-(3-bromo-5-nitrophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1cc(Br)cc(-c2nc(Br)no2)c1.
What is the InChIKey of 3-bromo-5-(3-bromo-5-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is TWQQNEZHAHMISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Br2N3O3/c9-5-1-4(2-6(3-5)13(14)15)7-11-8(10)12-16-7/h1-3H.
What are the key properties of 3-bromo-5-(3-bromo-5-nitrophenyl)-1,2,4-oxadiazole?
3-bromo-5-(3-bromo-5-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 348.94 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-bromo-5-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 112571731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).