4-propanoyl-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 234847
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N1(c2c(NC(=O)C1)cccc2)C(=O)CC
• Canonical SMILES: CCC(=O)N1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C11H12N2O2/c1-2-11(15)13-7-10(14)12-8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3,(H,12,14)
• InChIKey: YCDLZRNCWDUXPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propanoyl-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 4-propanoyl-1,3-dihydroquinoxalin-2-one
• Synonyms: 4-propanoyl-1,2,3,4-tetrahydroquinoxalin-2-one

Database IDs

• MDL Number: MFCD03163555
• PubChem SID: 164290757
• PubChem CID: 8551010

CALCULATED PROPERTIES

• Acid pKa: 12.323543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7145974
• LogD (pH = 7.4): 0.7145926
• Log P: 0.71459746
• Molar Refractivity: 56.9677 cm^3
• Polarizability: 21.210766 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.958

Product Information

• Purity: 95%