4-(phenylamino)-1,2-dihydronaphthalene-1,2-dione

• ChemBase ID: 184038
• Molecular Formular: C16H11NO2
• Molecular Mass: 249.26404
• Monoisotopic Mass: 249.0789786
• SMILES: C1(=CC(=O)C(=O)c2c1cccc2)Nc1ccccc1
• Canonical SMILES: O=C1C=C(Nc2ccccc2)c2c(C1=O)cccc2
• InChI: InChI=1S/C16H11NO2/c18-15-10-14(17-11-6-2-1-3-7-11)12-8-4-5-9-13(12)16(15)19/h1-10,17H
• InChIKey: NMSRYZBDOYDJBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(phenylamino)-1,2-dihydronaphthalene-1,2-dione
• IUPAC Traditional name: 4-(phenylamino)naphthalene-1,2-dione

Database IDs

• PubChem SID: 164239948
• PubChem CID: 344131

CALCULATED PROPERTIES

• Acid pKa: 14.54015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8870542
• LogD (pH = 7.4): 2.8870542
• Log P: 2.8870542
• Molar Refractivity: 76.0478 cm^3
• Polarizability: 27.64884 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds