6-oxo-5-phenyl-1,6-dihydropyrazine-2,3-dicarbonitrile

• ChemBase ID: 274952
• Molecular Formular: C12H6N4O
• Molecular Mass: 222.20224
• Monoisotopic Mass: 222.05416083
• SMILES: n1c(c([nH]c(=O)c1c1ccccc1)C#N)C#N
• Canonical SMILES: N#Cc1nc(c2ccccc2)c(=O)[nH]c1C#N
• InChI: InChI=1S/C12H6N4O/c13-6-9-10(7-14)16-12(17)11(15-9)8-4-2-1-3-5-8/h1-5H,(H,16,17)
• InChIKey: XJYQVAVMBFLVEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-5-phenyl-1,6-dihydropyrazine-2,3-dicarbonitrile
• IUPAC Traditional name: 5-oxo-6-phenyl-4H-pyrazine-2,3-dicarbonitrile
• Synonyms: 6-oxo-5-phenyl-1,6-dihydropyrazine-2,3-dicarbonitrile

Database IDs

• MDL Number: MFCD18839028
• PubChem SID: 164330862
• PubChem CID: 13018995

CALCULATED PROPERTIES

• Acid pKa: 1.8998365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.092684135
• LogD (pH = 7.4): 0.09184865
• Log P: 1.0347824
• Molar Refractivity: 61.9062 cm^3
• Polarizability: 22.033615 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.037

Product Information

• Purity: 95%