6-methyl-2-(3-nitrophenyl)pyrimidin-1-ium-1-olate

• ChemBase ID: 257008
• Molecular Formular: C11H9N3O3
• Molecular Mass: 231.20746
• Monoisotopic Mass: 231.06439116
• SMILES: [n+]1(c(c2cc([N+](=O)[O-])ccc2)nccc1C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1nccc([n+]1[O-])C
• InChI: InChI=1S/C11H9N3O3/c1-8-5-6-12-11(13(8)15)9-3-2-4-10(7-9)14(16)17/h2-7H,1H3
• InChIKey: OQSQIMJVHWOCMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(3-nitrophenyl)pyrimidin-1-ium-1-olate
• IUPAC Traditional name: 6-methyl-2-(3-nitrophenyl)pyrimidin-1-ium-1-olate
• Synonyms: 6-methyl-2-(3-nitrophenyl)pyrimidine 1-oxide

Database IDs

• MDL Number: MFCD11099550
• PubChem SID: 164312918
• PubChem CID: 39869782

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4965489
• LogD (pH = 7.4): 1.496552
• Log P: 1.496552
• Molar Refractivity: 73.2996 cm^3
• Polarizability: 22.93699 Å^3
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 0.919

Product Information

• Purity: 95%