4-bromo-3H-pyridin-1-ium

C5H5BrN+ — CID 57188262

IUPAC4-bromo-3H-pyridin-1-ium
SMILESBrC1=CC=[N+]=CC1
InChIInChI=1S/C5H5BrN/c6-5-1-3-7-4-2-5/h1,3-4H,2H2/q+1
InChIKeyFGJHAYHFEWMETQ-UHFFFAOYSA-N
MW159.01 g/mol
LogP0.88
Rot. Bonds

About 4-bromo-3H-pyridin-1-ium

4-bromo-3H-pyridin-1-ium (PubChem CID 57188262) has the molecular formula C5H5BrN+ and a molecular weight of 159.01 g/mol. Its IUPAC name is 4-bromo-3H-pyridin-1-ium.

Molecular Properties

Compound Name4-bromo-3H-pyridin-1-ium
PubChem CID57188262
Molecular FormulaC5H5BrN+
Molecular Weight159.01 g/mol
Exact Mass157.96
IUPAC Name4-bromo-3H-pyridin-1-ium
SMILESBrC1=CC=[N+]=CC1
InChIInChI=1S/C5H5BrN/c6-5-1-3-7-4-2-5/h1,3-4H,2H2/q+1
InChIKeyFGJHAYHFEWMETQ-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

4-Bromo-2-fluoro-2,3-dihydropyridine
CID 155445687
5-Bromo-2-fluoro-2,3-dihydropyridine
CID 163729763
2,3-Dibromo-5-fluoro-2,3-dihydropyridine
CID 117590605
3-Bromo-2,3-dihydropyridine
CID 18419471
2-Bromo-2,3-dihydropyridine
CID 53778350
3-Bromo-2-methyl-2,5-dihydropyridine
CID 56978885
5-bromo-3H-pyridin-1-ium
CID 57132471
2-Bromo-2,3-dihydropyridin-3-ide;vanadium
CID 59083783
2,4-Dibromo-2,3-dihydropyridine
CID 59825077
3-Bromo-3-chloropyridine
CID 66986332
4-Bromo-2,3-dihydropyridine
CID 70109309
2,3-dibromo-3-methyl-2H-pyridine
CID 70207114

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3H-pyridin-1-ium?
The IUPAC name of 4-bromo-3H-pyridin-1-ium (CID 57188262) is 4-bromo-3H-pyridin-1-ium.
What is the SMILES notation for 4-bromo-3H-pyridin-1-ium?
The canonical SMILES for 4-bromo-3H-pyridin-1-ium is BrC1=CC=[N+]=CC1.
What is the InChIKey of 4-bromo-3H-pyridin-1-ium?
The InChIKey is FGJHAYHFEWMETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN/c6-5-1-3-7-4-2-5/h1,3-4H,2H2/q+1.
What are the key properties of 4-bromo-3H-pyridin-1-ium?
4-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 4-bromo-3H-pyridin-1-ium is sourced from PubChem (CID 57188262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).