3-oxo-3,4-dihydropyrazine-2-carbonitrile

• ChemBase ID: 802291
• Molecular Formular: C5H3N3O
• Molecular Mass: 121.09682
• Monoisotopic Mass: 121.02761173
• SMILES: c1(=O)c(ncc[nH]1)C#N
• Canonical SMILES: O=c1c(ncc[nH]1)C#N
• InChI: InChI=1S/C5H3N3O/c6-3-4-5(9)8-2-1-7-4/h1-2H,(H,8,9)
• InChIKey: RDCUCJMNMLUNLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3,4-dihydropyrazine-2-carbonitrile
• IUPAC Traditional name: 3-oxo-4H-pyrazine-2-carbonitrile
• Synonyms: 3,4-DIHYDRO-3-OXO-2-PYRAZINECARBONITRILE

Database IDs

• CAS Number: 81411-78-1

CALCULATED PROPERTIES

• Acid pKa: 6.8573356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15876964
• LogD (pH = 7.4): -0.6489326
• Log P: -0.14227211
• Molar Refractivity: 29.8452 cm^3
• Polarizability: 10.829544 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%