2-methyl-4-(4-nitrophenyl)pyrimidine

• ChemBase ID: 797326
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: c1c(nc(nc1)C)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Cc1nccc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H9N3O2/c1-8-12-7-6-11(13-8)9-2-4-10(5-3-9)14(15)16/h2-7H,1H3
• InChIKey: MWOWFGCAKQCRTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-nitrophenyl)pyrimidine
• IUPAC Traditional name: 2-methyl-4-(4-nitrophenyl)pyrimidine
• Synonyms: 2-Methyl-4-(4-nitrophenyl)pyriMidine

Database IDs

• CAS Number: 874773-94-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5537498
• LogD (pH = 7.4): 2.5546713
• Log P: 2.5546832
• Molar Refractivity: 58.4314 cm^3
• Polarizability: 23.107517 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%