4-oxido-3-phenyl-1H-quinoxalin-4-ium-2-one

C14H10N2O2 — CID 736441

IUPAC4-oxido-3-phenyl-1H-quinoxalin-4-ium-2-one
SMILESO=c1[nH]c2ccccc2[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C14H10N2O2/c17-14-13(10-6-2-1-3-7-10)16(18)12-9-5-4-8-11(12)15-14/h1-9H,(H,15,17)
InChIKeyJUJNJFGOMPIJOT-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.83
Rot. Bonds1

About 4-oxido-3-phenyl-1H-quinoxalin-4-ium-2-one

4-oxido-3-phenyl-1H-quinoxalin-4-ium-2-one (PubChem CID 736441) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 4-oxido-3-phenyl-1H-quinoxalin-4-ium-2-one.

Molecular Properties

Compound Name4-oxido-3-phenyl-1H-quinoxalin-4-ium-2-one
PubChem CID736441
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Name4-oxido-3-phenyl-1H-quinoxalin-4-ium-2-one
SMILESO=c1[nH]c2ccccc2[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C14H10N2O2/c17-14-13(10-6-2-1-3-7-10)16(18)12-9-5-4-8-11(12)15-14/h1-9H,(H,15,17)
InChIKeyJUJNJFGOMPIJOT-UHFFFAOYSA-N
XLogP1.83
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-oxido-3-phenyl-1H-quinoxalin-4-ium-2-one?
The IUPAC name of 4-oxido-3-phenyl-1H-quinoxalin-4-ium-2-one (CID 736441) is 4-oxido-3-phenyl-1H-quinoxalin-4-ium-2-one.
What is the SMILES notation for 4-oxido-3-phenyl-1H-quinoxalin-4-ium-2-one?
The canonical SMILES for 4-oxido-3-phenyl-1H-quinoxalin-4-ium-2-one is O=c1[nH]c2ccccc2[n+]([O-])c1-c1ccccc1.
What is the InChIKey of 4-oxido-3-phenyl-1H-quinoxalin-4-ium-2-one?
The InChIKey is JUJNJFGOMPIJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2/c17-14-13(10-6-2-1-3-7-10)16(18)12-9-5-4-8-11(12)15-14/h1-9H,(H,15,17).
What are the key properties of 4-oxido-3-phenyl-1H-quinoxalin-4-ium-2-one?
4-oxido-3-phenyl-1H-quinoxalin-4-ium-2-one has a molecular weight of 238.25 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxido-3-phenyl-1H-quinoxalin-4-ium-2-one is sourced from PubChem (CID 736441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).