1-(4-nitrophenyl)-1λ5,3,5-triazin-1-ylium

• ChemBase ID: 180235
• Molecular Formular: C9H7N4O2+
• Molecular Mass: 203.17748
• Monoisotopic Mass: 203.05690048
• SMILES: [n+]1(c2ccc([N+](=O)[O-])cc2)cncnc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)[n+]1cncnc1
• InChI: InChI=1S/C9H7N4O2/c14-13(15)9-3-1-8(2-4-9)12-6-10-5-11-7-12/h1-7H/q+1
• InChIKey: YPMRMLSFJJUMCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-1λ^5,3,5-triazin-1-ylium
• IUPAC Traditional name: 1-(4-nitrophenyl)-1λ^5,3,5-triazin-1-ylium
• Synonyms: 1-(4-nitrophenyl)-1,3,5-triazin-1-ium

Database IDs

• PubChem SID: 164236145
• PubChem CID: 53406201

CALCULATED PROPERTIES

• Acid pKa: 17.054811
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.092986
• LogD (pH = 7.4): -2.092986
• Log P: -2.092986
• Molar Refractivity: 64.8482 cm^3
• Polarizability: 20.033178 Å^3
• Polar Surface Area: 75.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true