3,5-dibromo-1-oxidopyridin-1-ium

C5H3Br2NO — CID 620003

IUPAC3,5-dibromo-1-oxidopyridin-1-ium
SMILES[O-][n+]1cc(Br)cc(Br)c1
InChIInChI=1S/C5H3Br2NO/c6-4-1-5(7)3-8(9)2-4/h1-3H
InChIKeyQBUQQUOGXPOBAQ-UHFFFAOYSA-N
MW252.89 g/mol
LogP1.85
Rot. Bonds

About 3,5-dibromo-1-oxidopyridin-1-ium

3,5-dibromo-1-oxidopyridin-1-ium (PubChem CID 620003) has the molecular formula C5H3Br2NO and a molecular weight of 252.89 g/mol. Its IUPAC name is 3,5-dibromo-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3,5-dibromo-1-oxidopyridin-1-ium
PubChem CID620003
Molecular FormulaC5H3Br2NO
Molecular Weight252.89 g/mol
Exact Mass250.86
IUPAC Name3,5-dibromo-1-oxidopyridin-1-ium
SMILES[O-][n+]1cc(Br)cc(Br)c1
InChIInChI=1S/C5H3Br2NO/c6-4-1-5(7)3-8(9)2-4/h1-3H
InChIKeyQBUQQUOGXPOBAQ-UHFFFAOYSA-N
XLogP1.85
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.89
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-1-oxidopyridin-1-ium?
The IUPAC name of 3,5-dibromo-1-oxidopyridin-1-ium (CID 620003) is 3,5-dibromo-1-oxidopyridin-1-ium.
What is the SMILES notation for 3,5-dibromo-1-oxidopyridin-1-ium?
The canonical SMILES for 3,5-dibromo-1-oxidopyridin-1-ium is [O-][n+]1cc(Br)cc(Br)c1.
What is the InChIKey of 3,5-dibromo-1-oxidopyridin-1-ium?
The InChIKey is QBUQQUOGXPOBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3Br2NO/c6-4-1-5(7)3-8(9)2-4/h1-3H.
What are the key properties of 3,5-dibromo-1-oxidopyridin-1-ium?
3,5-dibromo-1-oxidopyridin-1-ium has a molecular weight of 252.89 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-1-oxidopyridin-1-ium is sourced from PubChem (CID 620003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).