4-bromo-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one

C8H5BrN3O4+ — CID 118509958

IUPAC4-bromo-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one
SMILESO=c1o[nH][n+](-c2ccc([N+](=O)[O-])cc2)c1Br
InChIInChI=1S/C8H4BrN3O4/c9-7-8(13)16-10-11(7)5-1-3-6(4-2-5)12(14)15/h1-4H/p+1
InChIKeyGZFWYMZCXGNADD-UHFFFAOYSA-O
MW287.05 g/mol
LogP0.92
Rot. Bonds2

About 4-bromo-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one

4-bromo-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 118509958) has the molecular formula C8H5BrN3O4+ and a molecular weight of 287.05 g/mol. Its IUPAC name is 4-bromo-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-bromo-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one
PubChem CID118509958
Molecular FormulaC8H5BrN3O4+
Molecular Weight287.05 g/mol
Exact Mass285.95
IUPAC Name4-bromo-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one
SMILESO=c1o[nH][n+](-c2ccc([N+](=O)[O-])cc2)c1Br
InChIInChI=1S/C8H4BrN3O4/c9-7-8(13)16-10-11(7)5-1-3-6(4-2-5)12(14)15/h1-4H/p+1
InChIKeyGZFWYMZCXGNADD-UHFFFAOYSA-O
XLogP0.92
TPSA93.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.05
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one
CID 118519402
4-(4-nitrophenyl)-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 14219932
1-bromo-4-nitrobenzene;ethane
CID 91498714
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)butanamide
CID 53293118
sodium;4-nitrophenolate;dihydrate
CID 2735104
N-[2-(4-bromo-5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate
CID 135818401
N-cyclopropyl-3-nitro-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide
CID 53289970
CID 59711141
CID 59711141
1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium
CID 4610547
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
sodium;azane;4-nitrophenolate
CID 174872097
CID 19876384
CID 19876384

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-bromo-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one (CID 118509958) is 4-bromo-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-bromo-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-bromo-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one is O=c1o[nH][n+](-c2ccc([N+](=O)[O-])cc2)c1Br.
What is the InChIKey of 4-bromo-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is GZFWYMZCXGNADD-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H4BrN3O4/c9-7-8(13)16-10-11(7)5-1-3-6(4-2-5)12(14)15/h1-4H/p+1.
What are the key properties of 4-bromo-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one?
4-bromo-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 287.05 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(4-nitrophenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 118509958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).