5-bromo-1-oxidoquinolin-1-ium

C9H6BrNO — CID 59398322

IUPAC5-bromo-1-oxidoquinolin-1-ium
SMILES[O-][n+]1cccc2c(Br)cccc21
InChIInChI=1S/C9H6BrNO/c10-8-4-1-5-9-7(8)3-2-6-11(9)12/h1-6H
InChIKeyUBIMLGHWCOSFDK-UHFFFAOYSA-N
MW224.06 g/mol
LogP2.24
Rot. Bonds

About 5-bromo-1-oxidoquinolin-1-ium

5-bromo-1-oxidoquinolin-1-ium (PubChem CID 59398322) has the molecular formula C9H6BrNO and a molecular weight of 224.06 g/mol. Its IUPAC name is 5-bromo-1-oxidoquinolin-1-ium.

Molecular Properties

Compound Name5-bromo-1-oxidoquinolin-1-ium
PubChem CID59398322
Molecular FormulaC9H6BrNO
Molecular Weight224.06 g/mol
Exact Mass222.96
IUPAC Name5-bromo-1-oxidoquinolin-1-ium
SMILES[O-][n+]1cccc2c(Br)cccc21
InChIInChI=1S/C9H6BrNO/c10-8-4-1-5-9-7(8)3-2-6-11(9)12/h1-6H
InChIKeyUBIMLGHWCOSFDK-UHFFFAOYSA-N
XLogP2.24
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.06
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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 5-bromo-1-oxidoquinolin-1-ium?
The IUPAC name of 5-bromo-1-oxidoquinolin-1-ium (CID 59398322) is 5-bromo-1-oxidoquinolin-1-ium.
What is the SMILES notation for 5-bromo-1-oxidoquinolin-1-ium?
The canonical SMILES for 5-bromo-1-oxidoquinolin-1-ium is [O-][n+]1cccc2c(Br)cccc21.
What is the InChIKey of 5-bromo-1-oxidoquinolin-1-ium?
The InChIKey is UBIMLGHWCOSFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO/c10-8-4-1-5-9-7(8)3-2-6-11(9)12/h1-6H.
What are the key properties of 5-bromo-1-oxidoquinolin-1-ium?
5-bromo-1-oxidoquinolin-1-ium has a molecular weight of 224.06 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-oxidoquinolin-1-ium is sourced from PubChem (CID 59398322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).