N-(2,4-dinitrophenyl)acetamide

• ChemBase ID: 108949
• Molecular Formular: C8H7N3O5
• Molecular Mass: 225.15828
• Monoisotopic Mass: 225.03857034
• SMILES: CC(=O)Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CC(=O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C8H7N3O5/c1-5(12)9-7-3-2-6(10(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,9,12)
• InChIKey: BRZYMGKDOVQJGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dinitrophenyl)acetamide
• IUPAC Traditional name: N-(2,4-dinitrophenyl)acetamide
• Synonyms: p-ACETODINITRAMINE; 1-ACETAMINO-2,4-DINITROBENZENE

Database IDs

• CAS Number: 67857-06-1; 610-53-7
• PubChem SID: 162094961
• PubChem CID: 69124

CALCULATED PROPERTIES

• Acid pKa: 11.350388
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.090924
• LogD (pH = 7.4): 1.0908782
• Log P: 1.0909246
• Molar Refractivity: 55.5704 cm^3
• Polarizability: 19.18455 Å^3
• Polar Surface Area: 120.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211259

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05209335

MP Biomedicals Rare Chemical collection