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

C8H2BrF2N3O3 — CID 107122764

IUPAC3-bromo-5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(F)cc(-c2nc(Br)no2)c1F
InChIInChI=1S/C8H2BrF2N3O3/c9-8-12-7(17-13-8)4-1-3(10)2-5(6(4)11)14(15)16/h1-2H
InChIKeyOFEBLAAZJQNMPK-UHFFFAOYSA-N
MW306.02 g/mol
LogP2.69
Rot. Bonds2

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

3-bromo-5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 107122764) has the molecular formula C8H2BrF2N3O3 and a molecular weight of 306.02 g/mol. Its IUPAC name is 3-bromo-5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-bromo-5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazole
PubChem CID107122764
Molecular FormulaC8H2BrF2N3O3
Molecular Weight306.02 g/mol
Exact Mass304.92
IUPAC Name3-bromo-5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(F)cc(-c2nc(Br)no2)c1F
InChIInChI=1S/C8H2BrF2N3O3/c9-8-12-7(17-13-8)4-1-3(10)2-5(6(4)11)14(15)16/h1-2H
InChIKeyOFEBLAAZJQNMPK-UHFFFAOYSA-N
XLogP2.69
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.02
LogP ≤ 52.69
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

1-[5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 107122762
2-(2,5-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole
CID 107123867
3-chloro-5-(5-fluoro-2-nitrophenyl)-1,2,4-oxadiazole
CID 112572090
2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-fluoro-6-nitroaniline;hydrochloride
CID 120851921
4-fluoro-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-6-nitroaniline;hydrochloride
CID 120866008
3-bromo-5-(3-bromo-5-nitrophenyl)-1,2,4-oxadiazole
CID 112571731
3-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2-oxazol-5-amine
CID 107122508
1-[5-(4-fluoro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 102660611
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
6-bromo-2-(difluoromethyl)-3-fluoro-4-nitropyridine
CID 130109420
1-[5-(2,5-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 107122801
3-(bromomethyl)-5-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2,4-triazole
CID 107123845

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-bromo-5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazole (CID 107122764) is 3-bromo-5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-bromo-5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-bromo-5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1cc(F)cc(-c2nc(Br)no2)c1F.
What is the InChIKey of 3-bromo-5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is OFEBLAAZJQNMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrF2N3O3/c9-8-12-7(17-13-8)4-1-3(10)2-5(6(4)11)14(15)16/h1-2H.
What are the key properties of 3-bromo-5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazole?
3-bromo-5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 306.02 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 107122764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).