(5-methyl-2-nitrophenyl)(phenyl)methanone

• ChemBase ID: 797774
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: C(=O)(c1ccccc1)c1c(ccc(c1)C)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)C(=O)c1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO3/c1-10-7-8-13(15(17)18)12(9-10)14(16)11-5-3-2-4-6-11/h2-9H,1H3
• InChIKey: QKHIFDDYVCCJOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-2-nitrophenyl)(phenyl)methanone
• IUPAC Traditional name: (5-methyl-2-nitrophenyl)(phenyl)methanone
• Synonyms: (5-Methyl-2-nitro-phenyl)-phenyl-methanone

Database IDs

• CAS Number: 781647-96-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8860044
• LogD (pH = 7.4): 3.8860044
• Log P: 3.8860044
• Molar Refractivity: 67.9952 cm^3
• Polarizability: 25.598505 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%