2-{4-methyl-1-oxo-1H,5H-pyrrolo[1,2-a]quinoxalin-2-yl}acetic acid

• ChemBase ID: 181730
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: n12c(cc(c1=O)CC(=O)O)c([nH]c1c2cccc1)C
• Canonical SMILES: OC(=O)Cc1cc2n(c1=O)c1ccccc1[nH]c2C
• InChI: InChI=1S/C14H12N2O3/c1-8-12-6-9(7-13(17)18)14(19)16(12)11-5-3-2-4-10(11)15-8/h2-6,15H,7H2,1H3,(H,17,18)
• InChIKey: COTIZQWIFOQEJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methyl-1-oxo-1H,5H-pyrrolo[1,2-a]quinoxalin-2-yl}acetic acid
• IUPAC Traditional name: {4-methyl-1-oxo-5H-pyrrolo[1,2-a]quinoxalin-2-yl}acetic acid

Database IDs

• PubChem SID: 164237640
• PubChem CID: 598216

CALCULATED PROPERTIES

• Acid pKa: 4.093831
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.68929493
• LogD (pH = 7.4): -2.3882523
• Log P: -0.52824163
• Molar Refractivity: 72.987 cm^3
• Polarizability: 25.986082 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds