3-[(1E)-(hydroxyimino)methyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 44061
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)/C=N/O
• Canonical SMILES: O/N=C/c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C10H8N2O2/c13-10-8(6-11-14)5-7-3-1-2-4-9(7)12-10/h1-6,14H,(H,12,13)/b11-6+
• InChIKey: NEVZQDWMLBBTEW-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1E)-(hydroxyimino)methyl]-1,2-dihydroquinolin-2-one; 3-[(hydroxyimino)methyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[(1E)-(hydroxyimino)methyl]-1H-quinolin-2-one; 3-[(hydroxyimino)methyl]-1H-quinolin-2-one
• Synonyms: 2-Oxo-1,2-dihydro-3-quinolinecarbaldehyde oxime; 2-oxo-1,2-dihydroquinoline-3-carbaldehyde oxime; 1,2-Dihydro-2-oxoquinoline-3-carboxaldehyde oxime

Database IDs

• CAS Number: 56682-66-7
• MDL Number: MFCD06200994
• PubChem SID: 162048824
• PubChem CID: 5706863

CALCULATED PROPERTIES

• Acid pKa: 8.243333
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.034425
• LogD (pH = 7.4): 0.9772862
• Log P: 1.035249
• Molar Refractivity: 54.2498 cm^3
• Polarizability: 19.417095 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 248 °C; 245-248°C
• Hydrophobicity(logP): -0.45

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95%