4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile

C15H9N3O2 — CID 11579806

IUPAC4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile
SMILESN#Cc1c(-c2ccccc2)n([O-])c2ccccc2[n+]1=O
InChIInChI=1S/C15H9N3O2/c16-10-14-15(11-6-2-1-3-7-11)18(20)13-9-5-4-8-12(13)17(14)19/h1-9H
InChIKeyUEVRLCVBDJUNJX-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.44
Rot. Bonds1

About 4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile

4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile (PubChem CID 11579806) has the molecular formula C15H9N3O2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile.

Molecular Properties

Compound Name4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile
PubChem CID11579806
Molecular FormulaC15H9N3O2
Molecular Weight263.26 g/mol
Exact Mass263.07
IUPAC Name4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile
SMILESN#Cc1c(-c2ccccc2)n([O-])c2ccccc2[n+]1=O
InChIInChI=1S/C15H9N3O2/c16-10-14-15(11-6-2-1-3-7-11)18(20)13-9-5-4-8-12(13)17(14)19/h1-9H
InChIKeyUEVRLCVBDJUNJX-UHFFFAOYSA-N
XLogP2.44
TPSA74.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile?
The IUPAC name of 4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile (CID 11579806) is 4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile.
What is the SMILES notation for 4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile?
The canonical SMILES for 4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile is N#Cc1c(-c2ccccc2)n([O-])c2ccccc2[n+]1=O.
What is the InChIKey of 4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile?
The InChIKey is UEVRLCVBDJUNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O2/c16-10-14-15(11-6-2-1-3-7-11)18(20)13-9-5-4-8-12(13)17(14)19/h1-9H.
What are the key properties of 4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile?
4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile has a molecular weight of 263.26 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile is sourced from PubChem (CID 11579806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).