2-chloro-3-nitropyrazine

• ChemBase ID: 802297
• Molecular Formular: C4H2ClN3O2
• Molecular Mass: 159.53058
• Monoisotopic Mass: 158.983554
• SMILES: c1(c(nccn1)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1nccnc1Cl
• InChI: InChI=1S/C4H2ClN3O2/c5-3-4(8(9)10)7-2-1-6-3/h1-2H
• InChIKey: WFJAKBGXNXBMLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-nitropyrazine
• IUPAC Traditional name: 2-chloro-3-nitropyrazine
• Synonyms: 3-CHLORO-2-NITROPYRAZINE

Database IDs

• CAS Number: 87885-43-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89656454
• LogD (pH = 7.4): 0.89656454
• Log P: 0.89656454
• Molar Refractivity: 34.2443 cm^3
• Polarizability: 12.64521 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%