5-bromo-3-methylpyrazine-2-carbonitrile

• ChemBase ID: 801541
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c1(c(ncc(n1)Br)C#N)C
• Canonical SMILES: Cc1nc(Br)cnc1C#N
• InChI: InChI=1S/C6H4BrN3/c1-4-5(2-8)9-3-6(7)10-4/h3H,1H3
• InChIKey: WHOMHBZOQRYPLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methylpyrazine-2-carbonitrile
• IUPAC Traditional name: 5-bromo-3-methylpyrazine-2-carbonitrile
• Synonyms: 5-BROMO-3-METHYLPYRAZINE-2-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.88549227
• LogD (pH = 7.4): 0.88549227
• Log P: 0.88549227
• Molar Refractivity: 40.1503 cm^3
• Polarizability: 15.161739 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%