1-ethoxy-4-oxido-3-phenylquinoxalin-4-ium-2-one

C16H14N2O3 — CID 710921

IUPAC1-ethoxy-4-oxido-3-phenylquinoxalin-4-ium-2-one
SMILESCCOn1c(=O)c(-c2ccccc2)[n+]([O-])c2ccccc21
InChIInChI=1S/C16H14N2O3/c1-2-21-18-14-11-7-6-10-13(14)17(20)15(16(18)19)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyCNFIFBUFVXKOLL-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.75
Rot. Bonds3

About 1-ethoxy-4-oxido-3-phenylquinoxalin-4-ium-2-one

1-ethoxy-4-oxido-3-phenylquinoxalin-4-ium-2-one (PubChem CID 710921) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-ethoxy-4-oxido-3-phenylquinoxalin-4-ium-2-one.

Molecular Properties

Compound Name1-ethoxy-4-oxido-3-phenylquinoxalin-4-ium-2-one
PubChem CID710921
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name1-ethoxy-4-oxido-3-phenylquinoxalin-4-ium-2-one
SMILESCCOn1c(=O)c(-c2ccccc2)[n+]([O-])c2ccccc21
InChIInChI=1S/C16H14N2O3/c1-2-21-18-14-11-7-6-10-13(14)17(20)15(16(18)19)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyCNFIFBUFVXKOLL-UHFFFAOYSA-N
XLogP1.75
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-ethoxy-4-oxido-3-phenylquinoxalin-4-ium-2-one?
The IUPAC name of 1-ethoxy-4-oxido-3-phenylquinoxalin-4-ium-2-one (CID 710921) is 1-ethoxy-4-oxido-3-phenylquinoxalin-4-ium-2-one.
What is the SMILES notation for 1-ethoxy-4-oxido-3-phenylquinoxalin-4-ium-2-one?
The canonical SMILES for 1-ethoxy-4-oxido-3-phenylquinoxalin-4-ium-2-one is CCOn1c(=O)c(-c2ccccc2)[n+]([O-])c2ccccc21.
What is the InChIKey of 1-ethoxy-4-oxido-3-phenylquinoxalin-4-ium-2-one?
The InChIKey is CNFIFBUFVXKOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-2-21-18-14-11-7-6-10-13(14)17(20)15(16(18)19)12-8-4-3-5-9-12/h3-11H,2H2,1H3.
What are the key properties of 1-ethoxy-4-oxido-3-phenylquinoxalin-4-ium-2-one?
1-ethoxy-4-oxido-3-phenylquinoxalin-4-ium-2-one has a molecular weight of 282.30 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-oxido-3-phenylquinoxalin-4-ium-2-one is sourced from PubChem (CID 710921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).