2,4-dioxo-1-(prop-2-en-1-yl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid

• ChemBase ID: 10807
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: C1(=O)C(C(=O)c2c(N1CC=C)cccc2)C(=O)O
• Canonical SMILES: C=CCN1C(=O)C(C(=O)O)C(=O)c2c1cccc2
• InChI: InChI=1S/C13H11NO4/c1-2-7-14-9-6-4-3-5-8(9)11(15)10(12(14)16)13(17)18/h2-6,10H,1,7H2,(H,17,18)
• InChIKey: VNDRVBCBOASWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-1-(prop-2-en-1-yl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 2,4-dioxo-1-(prop-2-en-1-yl)-3H-quinoline-3-carboxylic acid
• Synonyms: 1-Allyl-2,4-dioxo-1,2,3,4-tetrahydroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 306320-35-4
• MDL Number: MFCD00634782
• PubChem SID: 160974114
• PubChem CID: 3094889

CALCULATED PROPERTIES

• Acid pKa: 3.5516214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.72783035
• LogD (pH = 7.4): -2.1458154
• Log P: 1.2141726
• Molar Refractivity: 63.5945 cm^3
• Polarizability: 24.060486 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Rare Derivatives of Natural Compounds