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

• ChemBase ID: 58783
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1ccc2c(c1)C(=O)CC(=O)N2CCCC
• Canonical SMILES: CCCCN1C(=O)CC(=O)c2c1cccc2
• InChI: InChI=1S/C13H15NO2/c1-2-3-8-14-11-7-5-4-6-10(11)12(15)9-13(14)16/h4-7H,2-3,8-9H2,1H3
• InChIKey: VBGFLYWUTPWXPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-1,2,3,4-tetrahydroquinoline-2,4-dione
• IUPAC Traditional name: 1-butyl-3H-quinoline-2,4-dione
• Synonyms: 1-Butylquinoline-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD01026146
• PubChem SID: 162063546
• PubChem CID: 5080116

CALCULATED PROPERTIES

• Acid pKa: 7.314795
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.065545
• LogD (pH = 7.4): 1.7267699
• Log P: 2.0721428
• Molar Refractivity: 62.0137 cm^3
• Polarizability: 23.735928 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false