5-bromo-3H-pyridin-1-ium

C5H5BrN+ — CID 57132471

IUPAC5-bromo-3H-pyridin-1-ium
SMILESBrC1=CCC=[N+]=C1
InChIInChI=1S/C5H5BrN/c6-5-2-1-3-7-4-5/h2-4H,1H2/q+1
InChIKeyITPDCKNTFXNUEW-UHFFFAOYSA-N
MW159.01 g/mol
LogP0.88
Rot. Bonds

About 5-bromo-3H-pyridin-1-ium

5-bromo-3H-pyridin-1-ium (PubChem CID 57132471) has the molecular formula C5H5BrN+ and a molecular weight of 159.01 g/mol. Its IUPAC name is 5-bromo-3H-pyridin-1-ium.

Molecular Properties

Compound Name5-bromo-3H-pyridin-1-ium
PubChem CID57132471
Molecular FormulaC5H5BrN+
Molecular Weight159.01 g/mol
Exact Mass157.96
IUPAC Name5-bromo-3H-pyridin-1-ium
SMILESBrC1=CCC=[N+]=C1
InChIInChI=1S/C5H5BrN/c6-5-2-1-3-7-4-5/h2-4H,1H2/q+1
InChIKeyITPDCKNTFXNUEW-UHFFFAOYSA-N
XLogP0.88
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.01
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-bromo-5-fluoro-2H-pyridine
CID 66876808
4-Bromo-2-fluoro-2,3-dihydropyridine
CID 155445687
5-Bromo-2-fluoro-2,3-dihydropyridine
CID 163729763
3-Bromo-2,3-dihydropyridine
CID 18419471
2-Bromo-2,3-dihydropyridine
CID 53778350
3H-pyridin-1-ium
CID 54194008
4-bromo-3H-pyridin-1-ium
CID 57188262
2-Bromo-2,3-dihydropyridin-3-ide;vanadium
CID 59083783
2,4-Dibromo-2,3-dihydropyridine
CID 59825077
3-Bromo-3-chloropyridine
CID 66986332
6-Bromo-2,3-dihydropyridine
CID 68374044
4-Bromo-2,3-dihydropyridine
CID 70109309

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3H-pyridin-1-ium?
The IUPAC name of 5-bromo-3H-pyridin-1-ium (CID 57132471) is 5-bromo-3H-pyridin-1-ium.
What is the SMILES notation for 5-bromo-3H-pyridin-1-ium?
The canonical SMILES for 5-bromo-3H-pyridin-1-ium is BrC1=CCC=[N+]=C1.
What is the InChIKey of 5-bromo-3H-pyridin-1-ium?
The InChIKey is ITPDCKNTFXNUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN/c6-5-2-1-3-7-4-5/h2-4H,1H2/q+1.
What are the key properties of 5-bromo-3H-pyridin-1-ium?
5-bromo-3H-pyridin-1-ium has a molecular weight of 159.01 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3H-pyridin-1-ium is sourced from PubChem (CID 57132471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).