2-bromo-5-fluoro-4-nitro-1-oxidopyridin-1-ium

C5H2BrFN2O3 — CID 70700804

IUPAC2-bromo-5-fluoro-4-nitro-1-oxidopyridin-1-ium
SMILESO=[N+]([O-])c1cc(Br)[n+]([O-])cc1F
InChIInChI=1S/C5H2BrFN2O3/c6-5-1-4(9(11)12)3(7)2-8(5)10/h1-2H
InChIKeyATFPCLRVCOJQTA-UHFFFAOYSA-N
MW236.98 g/mol
LogP1.13
Rot. Bonds1

About 2-bromo-5-fluoro-4-nitro-1-oxidopyridin-1-ium

2-bromo-5-fluoro-4-nitro-1-oxidopyridin-1-ium (PubChem CID 70700804) has the molecular formula C5H2BrFN2O3 and a molecular weight of 236.98 g/mol. Its IUPAC name is 2-bromo-5-fluoro-4-nitro-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-bromo-5-fluoro-4-nitro-1-oxidopyridin-1-ium
PubChem CID70700804
Molecular FormulaC5H2BrFN2O3
Molecular Weight236.98 g/mol
Exact Mass235.92
IUPAC Name2-bromo-5-fluoro-4-nitro-1-oxidopyridin-1-ium
SMILESO=[N+]([O-])c1cc(Br)[n+]([O-])cc1F
InChIInChI=1S/C5H2BrFN2O3/c6-5-1-4(9(11)12)3(7)2-8(5)10/h1-2H
InChIKeyATFPCLRVCOJQTA-UHFFFAOYSA-N
XLogP1.13
TPSA70.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.98
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'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

2,5-difluoro-4-nitro-1-oxidopyridin-1-ium
CID 84655427
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
2-bromo-5-fluoro-4-nitroaniline
CID 57488513
2-bromo-5-fluoro-4-nitrophenol
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2-(5-bromo-2-fluoro-4-nitrophenyl)acetic acid
CID 90489680
sodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate
CID 67469276
2,4-difluoro-5-nitrobenzenethiol
CID 90220196
1-(2-bromo-5-fluoro-4-nitrophenyl)ethanone
CID 122237244
5-bromo-4-fluoro-2-nitrobenzenesulfonyl chloride
CID 86775488
4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 118845762
1-fluoro-4-(4-fluoro-2-methyl-5-nitrophenoxy)-5-methyl-2-nitrobenzene
CID 142787352
1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
CID 152640256

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-4-nitro-1-oxidopyridin-1-ium?
The IUPAC name of 2-bromo-5-fluoro-4-nitro-1-oxidopyridin-1-ium (CID 70700804) is 2-bromo-5-fluoro-4-nitro-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-bromo-5-fluoro-4-nitro-1-oxidopyridin-1-ium?
The canonical SMILES for 2-bromo-5-fluoro-4-nitro-1-oxidopyridin-1-ium is O=[N+]([O-])c1cc(Br)[n+]([O-])cc1F.
What is the InChIKey of 2-bromo-5-fluoro-4-nitro-1-oxidopyridin-1-ium?
The InChIKey is ATFPCLRVCOJQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2BrFN2O3/c6-5-1-4(9(11)12)3(7)2-8(5)10/h1-2H.
What are the key properties of 2-bromo-5-fluoro-4-nitro-1-oxidopyridin-1-ium?
2-bromo-5-fluoro-4-nitro-1-oxidopyridin-1-ium has a molecular weight of 236.98 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-4-nitro-1-oxidopyridin-1-ium is sourced from PubChem (CID 70700804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).