6-[(1E)-1-(hydroxyimino)ethyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 258629
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N1c2c(cc(/C(=N/O)/C)cc2)CCC1=O
• Canonical SMILES: O/N=C(/c1ccc2c(c1)CCC(=O)N2)\C
• InChI: InChI=1S/C11H12N2O2/c1-7(13-15)8-2-4-10-9(6-8)3-5-11(14)12-10/h2,4,6,15H,3,5H2,1H3,(H,12,14)/b13-7+
• InChIKey: SBQYDQAULIYSKG-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1E)-1-(hydroxyimino)ethyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-[(1E)-1-(hydroxyimino)ethyl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-[(1E)-1-(hydroxyimino)ethyl]-1,2,3,4-tetrahydroquinolin-2-one

Database IDs

• MDL Number: MFCD11840107
• PubChem SID: 164314539
• PubChem CID: 42962210

CALCULATED PROPERTIES

• Acid pKa: 8.662712
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0831172
• LogD (pH = 7.4): 1.0607489
• Log P: 1.0837462
• Molar Refractivity: 58.4104 cm^3
• Polarizability: 21.412384 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 1.501

Product Information

• Purity: 95%