2-ethynyl-5-nitropyrimidine

• ChemBase ID: 814024
• Molecular Formular: C6H3N3O2
• Molecular Mass: 149.10692
• Monoisotopic Mass: 149.02252635
• SMILES: c1(cnc(nc1)C#C)[N+](=O)[O-]
• Canonical SMILES: C#Cc1ncc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C6H3N3O2/c1-2-6-7-3-5(4-8-6)9(10)11/h1,3-4H
• InChIKey: TUXIPDHSFRHIKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-5-nitropyrimidine
• IUPAC Traditional name: 2-ethynyl-5-nitropyrimidine
• Synonyms: 2-ethynyl-5-nitropyrimidine

Database IDs

• CAS Number: 1196146-91-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8703065
• LogD (pH = 7.4): 0.8703065
• Log P: 0.8703065
• Molar Refractivity: 33.876 cm^3
• Polarizability: 13.101342 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%