7-methyl-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

• ChemBase ID: 60743
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c1(c(=O)[nH]c2c(c1)C(=O)CC(C2)C)C(=O)O
• Canonical SMILES: CC1CC(=O)c2c(C1)[nH]c(=O)c(c2)C(=O)O
• InChI: InChI=1S/C11H11NO4/c1-5-2-8-6(9(13)3-5)4-7(11(15)16)10(14)12-8/h4-5H,2-3H2,1H3,(H,12,14)(H,15,16)
• InChIKey: OGSQTEBIITVABD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid
• Synonyms: 7-Methyl-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD09439063
• PubChem SID: 162026484
• PubChem CID: 13572414

CALCULATED PROPERTIES

• Acid pKa: 3.9030123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4301535
• LogD (pH = 7.4): -3.0395143
• Log P: 0.17263986
• Molar Refractivity: 56.7853 cm^3
• Polarizability: 20.9423 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false