4-chloro-1-oxido-3-phenoxypyridin-1-ium

C11H8ClNO2 — CID 14044048

IUPAC4-chloro-1-oxido-3-phenoxypyridin-1-ium
SMILES[O-][n+]1ccc(Cl)c(Oc2ccccc2)c1
InChIInChI=1S/C11H8ClNO2/c12-10-6-7-13(14)8-11(10)15-9-4-2-1-3-5-9/h1-8H
InChIKeyJFAAGCFEIGGMJS-UHFFFAOYSA-N
MW221.64 g/mol
LogP2.77
Rot. Bonds2

About 4-chloro-1-oxido-3-phenoxypyridin-1-ium

4-chloro-1-oxido-3-phenoxypyridin-1-ium (PubChem CID 14044048) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is 4-chloro-1-oxido-3-phenoxypyridin-1-ium.

Molecular Properties

Compound Name4-chloro-1-oxido-3-phenoxypyridin-1-ium
PubChem CID14044048
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Name4-chloro-1-oxido-3-phenoxypyridin-1-ium
SMILES[O-][n+]1ccc(Cl)c(Oc2ccccc2)c1
InChIInChI=1S/C11H8ClNO2/c12-10-6-7-13(14)8-11(10)15-9-4-2-1-3-5-9/h1-8H
InChIKeyJFAAGCFEIGGMJS-UHFFFAOYSA-N
XLogP2.77
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-chloro-1-oxido-3-phenoxypyridin-1-ium?
The IUPAC name of 4-chloro-1-oxido-3-phenoxypyridin-1-ium (CID 14044048) is 4-chloro-1-oxido-3-phenoxypyridin-1-ium.
What is the SMILES notation for 4-chloro-1-oxido-3-phenoxypyridin-1-ium?
The canonical SMILES for 4-chloro-1-oxido-3-phenoxypyridin-1-ium is [O-][n+]1ccc(Cl)c(Oc2ccccc2)c1.
What is the InChIKey of 4-chloro-1-oxido-3-phenoxypyridin-1-ium?
The InChIKey is JFAAGCFEIGGMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2/c12-10-6-7-13(14)8-11(10)15-9-4-2-1-3-5-9/h1-8H.
What are the key properties of 4-chloro-1-oxido-3-phenoxypyridin-1-ium?
4-chloro-1-oxido-3-phenoxypyridin-1-ium has a molecular weight of 221.64 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-oxido-3-phenoxypyridin-1-ium is sourced from PubChem (CID 14044048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).