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

• ChemBase ID: 265192
• Molecular Formular: C6H2N4O
• Molecular Mass: 146.10628
• Monoisotopic Mass: 146.0228607
• SMILES: c1(c(ncc(=O)[nH]1)C#N)C#N
• Canonical SMILES: O=c1cnc(c([nH]1)C#N)C#N
• InChI: InChI=1S/C6H2N4O/c7-1-4-5(2-8)10-6(11)3-9-4/h3H,(H,10,11)
• InChIKey: MQZGOHPDJLBDAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57005-60-4
• MDL Number: MFCD10697780
• PubChem SID: 164321102
• PubChem CID: 12619132

CALCULATED PROPERTIES

• Acid pKa: 2.0298216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5311836
• LogD (pH = 7.4): -1.5323101
• Log P: -0.5893801
• Molar Refractivity: 37.1505 cm^3
• Polarizability: 12.564352 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.061

Product Information

• Purity: 95%; 98%