3-bromo-1-methylpyridin-1-ium

C6H7BrN+ — CID 5185478

IUPAC3-bromo-1-methylpyridin-1-ium
SMILESC[n+]1cccc(Br)c1
InChIInChI=1S/C6H7BrN/c1-8-4-2-3-6(7)5-8/h2-5H,1H3/q+1
InChIKeyHETQOWPCHKBEFO-UHFFFAOYSA-N
MW173.03 g/mol
LogP1.27
Rot. Bonds

About 3-bromo-1-methylpyridin-1-ium

3-bromo-1-methylpyridin-1-ium (PubChem CID 5185478) has the molecular formula C6H7BrN+ and a molecular weight of 173.03 g/mol. Its IUPAC name is 3-bromo-1-methylpyridin-1-ium.

Molecular Properties

Compound Name3-bromo-1-methylpyridin-1-ium
PubChem CID5185478
Molecular FormulaC6H7BrN+
Molecular Weight173.03 g/mol
Exact Mass171.98
IUPAC Name3-bromo-1-methylpyridin-1-ium
SMILESC[n+]1cccc(Br)c1
InChIInChI=1S/C6H7BrN/c1-8-4-2-3-6(7)5-8/h2-5H,1H3/q+1
InChIKeyHETQOWPCHKBEFO-UHFFFAOYSA-N
XLogP1.27
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.03
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methylpyridin-1-ium?
The IUPAC name of 3-bromo-1-methylpyridin-1-ium (CID 5185478) is 3-bromo-1-methylpyridin-1-ium.
What is the SMILES notation for 3-bromo-1-methylpyridin-1-ium?
The canonical SMILES for 3-bromo-1-methylpyridin-1-ium is C[n+]1cccc(Br)c1.
What is the InChIKey of 3-bromo-1-methylpyridin-1-ium?
The InChIKey is HETQOWPCHKBEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN/c1-8-4-2-3-6(7)5-8/h2-5H,1H3/q+1.
What are the key properties of 3-bromo-1-methylpyridin-1-ium?
3-bromo-1-methylpyridin-1-ium has a molecular weight of 173.03 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methylpyridin-1-ium is sourced from PubChem (CID 5185478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).