N-methyl-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide

• ChemBase ID: 11340
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: N1C(=O)C(Nc2c1cccc2)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1Nc2ccccc2NC1=O
• InChI: InChI=1S/C11H13N3O2/c1-12-10(15)6-9-11(16)14-8-5-3-2-4-7(8)13-9/h2-5,9,13H,6H2,1H3,(H,12,15)(H,14,16)
• InChIKey: KAUPMSLZEUJSHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide
• IUPAC Traditional name: N-methyl-2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamide
• Synonyms: N-Methyl-2-(3-oxo-1,2,3,4-tetrahydro-quinoxalin-2-yl)-acetamide

Database IDs

• MDL Number: MFCD02342259
• PubChem SID: 160974647
• PubChem CID: 3144292

CALCULATED PROPERTIES

• Acid pKa: 13.092252
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.2712903
• LogD (pH = 7.4): -0.27125221
• Log P: -0.27125087
• Molar Refractivity: 61.8039 cm^3
• Polarizability: 22.37754 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false