1-(2,4-dimethyl-3,5-dinitrophenyl)ethan-1-one

• ChemBase ID: 269140
• Molecular Formular: C10H10N2O5
• Molecular Mass: 238.1968
• Monoisotopic Mass: 238.05897143
• SMILES: c1(c(c([N+](=O)[O-])cc(c1C)C(=O)C)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)C)c(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C10H10N2O5/c1-5-8(7(3)13)4-9(11(14)15)6(2)10(5)12(16)17/h4H,1-3H3
• InChIKey: QBSQTWSZUGJUBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethyl-3,5-dinitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dimethyl-3,5-dinitrophenyl)ethanone
• Synonyms: 1-(2,4-dimethyl-3,5-dinitrophenyl)ethan-1-one

Database IDs

• MDL Number: MFCD16817503
• PubChem SID: 164325050
• PubChem CID: 50986290

CALCULATED PROPERTIES

• Acid pKa: 15.708895
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4377046
• LogD (pH = 7.4): 2.4377046
• Log P: 2.4377046
• Molar Refractivity: 61.1926 cm^3
• Polarizability: 21.489079 Å^3
• Polar Surface Area: 108.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.044

Product Information

• Purity: 95%