1-hydroxy-4-oxido-3-(4-phenoxyphenyl)quinoxalin-4-ium-2-one

C20H14N2O4 — CID 946915

IUPAC1-hydroxy-4-oxido-3-(4-phenoxyphenyl)quinoxalin-4-ium-2-one
SMILESO=c1c(-c2ccc(Oc3ccccc3)cc2)[n+]([O-])c2ccccc2n1O
InChIInChI=1S/C20H14N2O4/c23-20-19(21(24)17-8-4-5-9-18(17)22(20)25)14-10-12-16(13-11-14)26-15-6-2-1-3-7-15/h1-13,25H
InChIKeyZBEOQOJRQWNLHK-UHFFFAOYSA-N
MW346.34 g/mol
LogP3.33
Rot. Bonds3

About 1-hydroxy-4-oxido-3-(4-phenoxyphenyl)quinoxalin-4-ium-2-one

1-hydroxy-4-oxido-3-(4-phenoxyphenyl)quinoxalin-4-ium-2-one (PubChem CID 946915) has the molecular formula C20H14N2O4 and a molecular weight of 346.34 g/mol. Its IUPAC name is 1-hydroxy-4-oxido-3-(4-phenoxyphenyl)quinoxalin-4-ium-2-one.

Molecular Properties

Compound Name1-hydroxy-4-oxido-3-(4-phenoxyphenyl)quinoxalin-4-ium-2-one
PubChem CID946915
Molecular FormulaC20H14N2O4
Molecular Weight346.34 g/mol
Exact Mass346.10
IUPAC Name1-hydroxy-4-oxido-3-(4-phenoxyphenyl)quinoxalin-4-ium-2-one
SMILESO=c1c(-c2ccc(Oc3ccccc3)cc2)[n+]([O-])c2ccccc2n1O
InChIInChI=1S/C20H14N2O4/c23-20-19(21(24)17-8-4-5-9-18(17)22(20)25)14-10-12-16(13-11-14)26-15-6-2-1-3-7-15/h1-13,25H
InChIKeyZBEOQOJRQWNLHK-UHFFFAOYSA-N
XLogP3.33
TPSA78.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-oxido-3-(4-phenoxyphenyl)quinoxalin-4-ium-2-one?
The IUPAC name of 1-hydroxy-4-oxido-3-(4-phenoxyphenyl)quinoxalin-4-ium-2-one (CID 946915) is 1-hydroxy-4-oxido-3-(4-phenoxyphenyl)quinoxalin-4-ium-2-one.
What is the SMILES notation for 1-hydroxy-4-oxido-3-(4-phenoxyphenyl)quinoxalin-4-ium-2-one?
The canonical SMILES for 1-hydroxy-4-oxido-3-(4-phenoxyphenyl)quinoxalin-4-ium-2-one is O=c1c(-c2ccc(Oc3ccccc3)cc2)[n+]([O-])c2ccccc2n1O.
What is the InChIKey of 1-hydroxy-4-oxido-3-(4-phenoxyphenyl)quinoxalin-4-ium-2-one?
The InChIKey is ZBEOQOJRQWNLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4/c23-20-19(21(24)17-8-4-5-9-18(17)22(20)25)14-10-12-16(13-11-14)26-15-6-2-1-3-7-15/h1-13,25H.
What are the key properties of 1-hydroxy-4-oxido-3-(4-phenoxyphenyl)quinoxalin-4-ium-2-one?
1-hydroxy-4-oxido-3-(4-phenoxyphenyl)quinoxalin-4-ium-2-one has a molecular weight of 346.34 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-oxido-3-(4-phenoxyphenyl)quinoxalin-4-ium-2-one is sourced from PubChem (CID 946915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).