3-methyl-1,2,3,4,5,6,7,8-octahydroquinoline-2,6-dione

• ChemBase ID: 77624
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: N1C2=C(CC(C1=O)C)CC(=O)CC2
• Canonical SMILES: O=C1CCC2=C(C1)CC(C(=O)N2)C
• InChI: InChI=1S/C10H13NO2/c1-6-4-7-5-8(12)2-3-9(7)11-10(6)13/h6H,2-5H2,1H3,(H,11,13)
• InChIKey: GFLXDHHKWBVIOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2,3,4,5,6,7,8-octahydroquinoline-2,6-dione
• IUPAC Traditional name: 3-methyl-1,3,4,5,7,8-hexahydroquinoline-2,6-dione
• Synonyms: 1,3,4,5,7,8-Hexahydro-3-methylquinoline-2,6-dione

Database IDs

• MDL Number: MFCD08276949
• PubChem SID: 162042496
• PubChem CID: 18525968

CALCULATED PROPERTIES

• Acid pKa: 13.11251
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.05977276
• LogD (pH = 7.4): 0.059772026
• Log P: 0.05977277
• Molar Refractivity: 49.5918 cm^3
• Polarizability: 18.744337 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-208°C

Safety Information

• Storage Warning: Irritant