3-ethyl-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 53430
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1c(c(=O)[nH]c2c1cccc2)CC
• Canonical SMILES: CCc1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C10H10N2O/c1-2-7-10(13)12-9-6-4-3-5-8(9)11-7/h3-6H,2H2,1H3,(H,12,13)
• InChIKey: DZBGIZOIMSCJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-ethyl-1H-quinoxalin-2-one
• Synonyms: 3-Ethyl-1,2-dihydroquinoxalin-2-one

Database IDs

• CAS Number: 13297-35-3
• MDL Number: MFCD00052595
• PubChem SID: 162058193
• PubChem CID: 599963

CALCULATED PROPERTIES

• Acid pKa: 11.548447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9294587
• LogD (pH = 7.4): 1.9294614
• Log P: 1.9294912
• Molar Refractivity: 53.5815 cm^3
• Polarizability: 18.865881 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%