2-(chloromethyl)-5-nitropyrimidine

• ChemBase ID: 803886
• Molecular Formular: C5H4ClN3O2
• Molecular Mass: 173.55716
• Monoisotopic Mass: 172.99920406
• SMILES: c1(cnc(nc1)CCl)[N+](=O)[O-]
• Canonical SMILES: ClCc1ncc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C5H4ClN3O2/c6-1-5-7-2-4(3-8-5)9(10)11/h2-3H,1H2
• InChIKey: QHKYGYFEHXJKTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-nitropyrimidine
• IUPAC Traditional name: 2-(chloromethyl)-5-nitropyrimidine
• Synonyms: 2-(CHLOROMETHYL)-5-NITROPYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0877963
• LogD (pH = 7.4): 1.0877963
• Log P: 1.0877963
• Molar Refractivity: 38.4204 cm^3
• Polarizability: 14.290766 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%