2-diazo-1-(pyrazin-2-yl)ethan-1-one

• ChemBase ID: 121854
• Molecular Formular: C6H4N4O
• Molecular Mass: 148.12216
• Monoisotopic Mass: 148.03851077
• SMILES: [N+](=[N-])=CC(=O)c1nccnc1
• Canonical SMILES: [N-]=[N+]=CC(=O)c1cnccn1
• InChI: InChI=1S/C6H4N4O/c7-10-4-6(11)5-3-8-1-2-9-5/h1-4H
• InChIKey: HJRTZAGBNMTNSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-diazo-1-(pyrazin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-diazo-1-(pyrazin-2-yl)ethanone
• Synonyms: 2-diazo-1-(pyrazin-2-yl)ethanone

Database IDs

• PubChem SID: 162216207
• PubChem CID: 16394742

CALCULATED PROPERTIES

• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.967999
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9382818
• LogD (pH = 7.4): -2.0057247
• Log P: -1.9372711
• Molar Refractivity: 35.3313 cm^3
• Polarizability: 13.6356325 Å^3