4-Bromopyridine 1-oxide

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CAS Number

14248-50-1

MDL Number

MFCD00234039

Purity

98%

Smiles

[O-][n+]1ccc(Br)cc1

Chemical Information

4-Bromopyridin-1-ium-1-olate

CAS Number	14248-50-1
PubChem CID	139708
IUPAC Name	4-bromo-1-oxidopyridin-1-ium
Molecular Formula	C5H4BrNO
Molecular Weight	174.00
XLogP	0
Topological Polar Surface Area	25.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	8
Formal Charge	0
Complexity	70

SMILES

C1=C[N+](=CC=C1Br)[O-]

InChI

InChI=1S/C5H4BrNO/c6-5-1-3-7(8)4-2-5/h1-4H

InChIKey

ZRXLKDCFWJECNO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 14248-50-1

CID: 139708

Formula: C5H4BrNO

MW: 174.00

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	174.00
XLogP3	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	172.94763
Monoisotopic Mass	172.94763
Topological Polar Surface Area	25.5 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	70.8
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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