2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile

• ChemBase ID: 165126
• Molecular Formular: C9H5N3O2
• Molecular Mass: 187.1549
• Monoisotopic Mass: 187.03817642
• SMILES: c1(ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C9H5N3O2/c10-4-5-1-2-6-7(3-5)12-9(14)8(13)11-6/h1-3H,(H,11,13)(H,12,14)
• InChIKey: NBOKWKXETLTPQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile
• IUPAC Traditional name: 2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile
• Synonyms: 6-Cyano-2,3-dihydroxyquinoxaline; 2,3-Dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile; 6-Cyanoquinoxaline-2,3-dione

Database IDs

• CAS Number: 61875-40-9
• PubChem SID: 162259259
• PubChem CID: 5100691

CALCULATED PROPERTIES

• Acid pKa: 10.090629
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.487692
• LogD (pH = 7.4): 0.48686218
• Log P: 0.4877026
• Molar Refractivity: 50.6568 cm^3
• Polarizability: 17.57021 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Pale Green Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C982110

A useful synthetic intermediate