1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinoline-3-carboxylic acid

• ChemBase ID: 207428
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: C1(=O)C(C(=O)c2c(N1C)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1C(=O)c2ccccc2N(C1=O)C
• InChI: InChI=1S/C11H9NO4/c1-12-7-5-3-2-4-6(7)9(13)8(10(12)14)11(15)16/h2-5,8H,1H3,(H,15,16)
• InChIKey: RWRSCGJIAHJPAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-2,4-dioxo-3H-quinoline-3-carboxylic acid

Database IDs

• PubChem SID: 164263338
• PubChem CID: 5134808

CALCULATED PROPERTIES

• Acid pKa: 3.3887224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6154428
• LogD (pH = 7.4): -2.923738
• Log P: 0.48292282
• Molar Refractivity: 54.4318 cm^3
• Polarizability: 20.657402 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds