1,2,3,4-tetrahydroquinoline-2,4-dione

• ChemBase ID: 288608
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: O=C1CC(=O)c2c(N1)cccc2
• Canonical SMILES: O=C1CC(=O)c2c(N1)cccc2
• InChI: InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-4H,5H2,(H,10,12)
• InChIKey: YZMVLKJJJCMVGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinoline-2,4-dione
• IUPAC Traditional name: 1,3-dihydroquinoline-2,4-dione
• Synonyms: Quinoline-2,4(1H,3H)-dione

Database IDs

• CAS Number: 52851-41-9
• MDL Number: MFCD00006744
• PubChem SID: 180674139
• PubChem CID: 3677260

CALCULATED PROPERTIES

• Acid pKa: 7.0912676
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5231948
• LogD (pH = 7.4): 1.0524836
• Log P: 1.5341779
• Molar Refractivity: 45.0242 cm^3
• Polarizability: 16.383566 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%