3-bromo-4-nitro-1-oxidopyridin-1-ium

C5H3BrN2O3 — CID 548521

IUPAC3-bromo-4-nitro-1-oxidopyridin-1-ium
SMILESO=[N+]([O-])c1cc[n+]([O-])cc1Br
InChIInChI=1S/C5H3BrN2O3/c6-4-3-7(9)2-1-5(4)8(10)11/h1-3H
InChIKeyYZQMKADIENBVLH-UHFFFAOYSA-N
MW218.99 g/mol
LogP0.99
Rot. Bonds1

About 3-bromo-4-nitro-1-oxidopyridin-1-ium

3-bromo-4-nitro-1-oxidopyridin-1-ium (PubChem CID 548521) has the molecular formula C5H3BrN2O3 and a molecular weight of 218.99 g/mol. Its IUPAC name is 3-bromo-4-nitro-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3-bromo-4-nitro-1-oxidopyridin-1-ium
PubChem CID548521
Molecular FormulaC5H3BrN2O3
Molecular Weight218.99 g/mol
Exact Mass217.93
IUPAC Name3-bromo-4-nitro-1-oxidopyridin-1-ium
SMILESO=[N+]([O-])c1cc[n+]([O-])cc1Br
InChIInChI=1S/C5H3BrN2O3/c6-4-3-7(9)2-1-5(4)8(10)11/h1-3H
InChIKeyYZQMKADIENBVLH-UHFFFAOYSA-N
XLogP0.99
TPSA70.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.99
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

3-methylsulfonyl-4-nitro-1-oxidopyridin-1-ium
CID 21294242
1-bromo-2-nitrobenzene
CID 158366116
4-nitro-1-oxido-N-propylpyridin-1-ium-3-amine
CID 124804679
(Z)-N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine
CID 56777234
1-bromo-2-nitrobenzene;ethane
CID 91072043
(E)-N-ethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine
CID 54792418
CID 70328836
CID 70328836
3-(2,4-dichlorophenoxy)-4-nitro-1-oxidopyridin-1-ium
CID 11771054
2-bromo-3-methoxy-4-nitro-1-oxidopyridin-1-ium
CID 119098656
N-(2,3-dihydro-1H-inden-5-yl)-4-nitro-1-oxidopyridin-1-ium-3-amine
CID 15053109
1-bromo-2-nitrobenzene;propan-2-one
CID 46911798
1-bromo-2,4,5-trinitrobenzene
CID 13333986

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-nitro-1-oxidopyridin-1-ium?
The IUPAC name of 3-bromo-4-nitro-1-oxidopyridin-1-ium (CID 548521) is 3-bromo-4-nitro-1-oxidopyridin-1-ium.
What is the SMILES notation for 3-bromo-4-nitro-1-oxidopyridin-1-ium?
The canonical SMILES for 3-bromo-4-nitro-1-oxidopyridin-1-ium is O=[N+]([O-])c1cc[n+]([O-])cc1Br.
What is the InChIKey of 3-bromo-4-nitro-1-oxidopyridin-1-ium?
The InChIKey is YZQMKADIENBVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrN2O3/c6-4-3-7(9)2-1-5(4)8(10)11/h1-3H.
What are the key properties of 3-bromo-4-nitro-1-oxidopyridin-1-ium?
3-bromo-4-nitro-1-oxidopyridin-1-ium has a molecular weight of 218.99 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-nitro-1-oxidopyridin-1-ium is sourced from PubChem (CID 548521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).