2-(4-nitrophenyl)-1-phenylethan-1-one

• ChemBase ID: 123330
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: [N+](=O)(c1ccc(CC(=O)c2ccccc2)cc1)[O-]
• Canonical SMILES: O=C(c1ccccc1)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO3/c16-14(12-4-2-1-3-5-12)10-11-6-8-13(9-7-11)15(17)18/h1-9H,10H2
• InChIKey: KIHOOGDHEALLCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(4-nitrophenyl)-1-phenylethanone
• Synonyms: 2-(4-nitrophenyl)-1-phenylethanone

Database IDs

• PubChem SID: 162217683
• PubChem CID: 234510

CALCULATED PROPERTIES

• Acid pKa: 12.938096
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3052173
• LogD (pH = 7.4): 3.305216
• Log P: 3.3052173
• Molar Refractivity: 68.5074 cm^3
• Polarizability: 25.510185 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true