1-oxido-4-phenoxyquinolin-1-ium

C15H11NO2 — CID 542820

IUPAC1-oxido-4-phenoxyquinolin-1-ium
SMILES[O-][n+]1ccc(Oc2ccccc2)c2ccccc21
InChIInChI=1S/C15H11NO2/c17-16-11-10-15(13-8-4-5-9-14(13)16)18-12-6-2-1-3-7-12/h1-11H
InChIKeyYEPLZPDMKUHFJA-UHFFFAOYSA-N
MW237.26 g/mol
LogP3.27
Rot. Bonds2

About 1-oxido-4-phenoxyquinolin-1-ium

1-oxido-4-phenoxyquinolin-1-ium (PubChem CID 542820) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 1-oxido-4-phenoxyquinolin-1-ium.

Molecular Properties

Compound Name1-oxido-4-phenoxyquinolin-1-ium
PubChem CID542820
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Name1-oxido-4-phenoxyquinolin-1-ium
SMILES[O-][n+]1ccc(Oc2ccccc2)c2ccccc21
InChIInChI=1S/C15H11NO2/c17-16-11-10-15(13-8-4-5-9-14(13)16)18-12-6-2-1-3-7-12/h1-11H
InChIKeyYEPLZPDMKUHFJA-UHFFFAOYSA-N
XLogP3.27
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

2-methyl-1-oxido-3-phenoxypyridin-1-ium
CID 14044046
1-oxido-3-phenoxy-2-prop-2-enylpyridin-1-ium
CID 70540454
2,3-diphenoxynaphthalene-1,4-diol
CID 19886586
4,5-dimethyl-1-phenoxynaphthalene
CID 54090938
1,2,4,5-tetrafluoro-3,6-diphenoxybenzene
CID 679714
1,2,4,5-tetrabromo-3,6-diphenoxybenzene
CID 23129262
4,6-diphenoxybenzene-1,3-diol
CID 90212443
4-tert-butyl-1-oxido-3-phenoxypyridin-1-ium
CID 14044066
iron;phenoxybenzene
CID 174434720
CID 159259752
CID 159259752
potassium phenoxybenzene
CID 19858586
1-(4-methylphenyl)-4-phenoxynaphthalene
CID 174669549

Frequently Asked Questions

What is the IUPAC name of 1-oxido-4-phenoxyquinolin-1-ium?
The IUPAC name of 1-oxido-4-phenoxyquinolin-1-ium (CID 542820) is 1-oxido-4-phenoxyquinolin-1-ium.
What is the SMILES notation for 1-oxido-4-phenoxyquinolin-1-ium?
The canonical SMILES for 1-oxido-4-phenoxyquinolin-1-ium is [O-][n+]1ccc(Oc2ccccc2)c2ccccc21.
What is the InChIKey of 1-oxido-4-phenoxyquinolin-1-ium?
The InChIKey is YEPLZPDMKUHFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2/c17-16-11-10-15(13-8-4-5-9-14(13)16)18-12-6-2-1-3-7-12/h1-11H.
What are the key properties of 1-oxido-4-phenoxyquinolin-1-ium?
1-oxido-4-phenoxyquinolin-1-ium has a molecular weight of 237.26 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-4-phenoxyquinolin-1-ium is sourced from PubChem (CID 542820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).