2-methyl-4-(3-nitrophenyl)pyrimidine

• ChemBase ID: 796964
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: c1c(nc(nc1)C)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H9N3O2/c1-8-12-6-5-11(13-8)9-3-2-4-10(7-9)14(15)16/h2-7H,1H3
• InChIKey: CXQWESMWAOTKKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(3-nitrophenyl)pyrimidine
• IUPAC Traditional name: 2-methyl-4-(3-nitrophenyl)pyrimidine
• Synonyms: 2-Methyl-4-(3-nitrophenyl)pyriMidine

Database IDs

• CAS Number: 874774-08-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5535574
• LogD (pH = 7.4): 2.554669
• Log P: 2.5546832
• Molar Refractivity: 58.4314 cm^3
• Polarizability: 23.106747 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%