N-(2-methylphenyl)-2,4,6-trinitroaniline

• ChemBase ID: 112781
• Molecular Formular: C13H10N4O6
• Molecular Mass: 318.2417
• Monoisotopic Mass: 318.06003406
• SMILES: Cc1ccccc1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1Nc1ccccc1C)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C13H10N4O6/c1-8-4-2-3-5-10(8)14-13-11(16(20)21)6-9(15(18)19)7-12(13)17(22)23/h2-7,14H,1H3
• InChIKey: NDGJBUNAAYXFKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylphenyl)-2,4,6-trinitroaniline
• IUPAC Traditional name: N-(2-methylphenyl)-2,4,6-trinitroaniline
• Synonyms: 2,4,6-TRINITRO-2'-METHYLDIPHENYLAMINE

Database IDs

• PubChem SID: 162106842
• PubChem CID: 3391699

CALCULATED PROPERTIES

• Acid pKa: 11.530618
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.046545
• LogD (pH = 7.4): 5.046514
• Log P: 5.0465455
• Molar Refractivity: 81.5595 cm^3
• Polarizability: 28.61681 Å^3
• Polar Surface Area: 149.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05225792

MP Biomedicals Rare Chemical collection