2-methyl-3,5-dinitrophenol

• ChemBase ID: 127102
• Molecular Formular: C7H6N2O5
• Molecular Mass: 198.13294
• Monoisotopic Mass: 198.0276713
• SMILES: [O-][N+](=O)c1cc(O)c(c([N+](=O)[O-])c1)C
• Canonical SMILES: [O-][N+](=O)c1cc(O)c(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H6N2O5/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10/h2-3,10H,1H3
• InChIKey: KSHJAFFDLKPUMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3,5-dinitrophenol
• IUPAC Traditional name: dinitro-ortho-cresol
• Synonyms: 3,5-Dinitro-ortho-cresol; 3,5-Dinitro-o-cresol; 4,6-Dinitro-2-hydroxytoluene; DNOC; Dinitro-ortho-cresol

Database IDs

• CAS Number: 497-56-3
• PubChem SID: 162221425
• PubChem CID: 68131
• Chemspider ID: 61439
• Wikipedia Title: Dinitro-ortho-cresol

CALCULATED PROPERTIES

• Acid pKa: 7.551588
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0592613
• LogD (pH = 7.4): 1.8336796
• Log P: 2.0630703
• Molar Refractivity: 47.7295 cm^3
• Polarizability: 16.66729 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true