7-chloro-9-oxo-9H-indeno[1,2-b]pyrazine-2,3-dicarbonitrile

• ChemBase ID: 164419
• Molecular Formular: C13H3ClN4O
• Molecular Mass: 266.64212
• Monoisotopic Mass: 265.99953842
• SMILES: c1(ccc2c(c1)C(=O)c1c2nc(c(n1)C#N)C#N)Cl
• Canonical SMILES: N#Cc1nc2c3ccc(cc3C(=O)c2nc1C#N)Cl
• InChI: InChI=1S/C13H3ClN4O/c14-6-1-2-7-8(3-6)13(19)12-11(7)17-9(4-15)10(5-16)18-12/h1-3H
• InChIKey: BIGPXXAUSQLTQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-9-oxo-9H-indeno[1,2-b]pyrazine-2,3-dicarbonitrile
• IUPAC Traditional name: 7-chloro-9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile
• Synonyms: HBX 41108; 7-Chloro-9-oxo-9H-indeno[1,2-b]pyrazine-2,3-dicarbonitrile

Database IDs

• CAS Number: 924296-39-9
• PubChem SID: 162258554
• PubChem CID: 16065773

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5308719
• LogD (pH = 7.4): 2.5308719
• Log P: 2.5308719
• Molar Refractivity: 66.1579 cm^3
• Polarizability: 26.390614 Å^3
• Polar Surface Area: 90.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C374935

Used in the synthesis and biological evaluation of 9-Oxo-9H-indeno[1,2-b]pyrazine-2,3-dicarbonitrile analogues as potential Inhibitors of deubiquitinating enzymes. An inhibitor.

REFERENCES

• Cannon, J., et al.: J. Med. Chem., 25, 1442 (1982)
• Daviet, L., et al.: Biochimie, 90, 270 (1982)