6,7-dichloro-3-(hydroxyimino)-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 43780
• Molecular Formular: C8H5Cl2N3O2
• Molecular Mass: 246.0502
• Monoisotopic Mass: 244.97588178
• SMILES: c\1(=N\O)/[nH]c2c([nH]c1=O)cc(c(c2)Cl)Cl
• Canonical SMILES: O/N=c\1/[nH]c2cc(Cl)c(cc2[nH]c1=O)Cl
• InChI: InChI=1S/C8H5Cl2N3O2/c9-3-1-5-6(2-4(3)10)12-8(14)7(11-5)13-15/h1-2,15H,(H,11,13)(H,12,14)
• InChIKey: YFTBOLIHDHCMCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dichloro-3-(hydroxyimino)-1,2,3,4-tetrahydroquinoxalin-2-one; (3E)-6,7-dichloro-3-(hydroxyimino)-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 6,7-dichloro-3-(hydroxyimino)-1,4-dihydroquinoxalin-2-one; (3E)-6,7-dichloro-3-(hydroxyimino)-1,4-dihydroquinoxalin-2-one
• Synonyms: 6,7-Dichloro-1,4-dihydroquinoxaline-2,3-dione 2-oxime; 6,7-Dichloro-1,4-dihydro-2,3-quinoxalinedione 2-oxime

Database IDs

• MDL Number: MFCD08689792
• PubChem SID: 162048543
• PubChem CID: 23354181

CALCULATED PROPERTIES

• Acid pKa: 7.059157
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8317981
• LogD (pH = 7.4): 1.34714
• Log P: 1.8491756
• Molar Refractivity: 58.3665 cm^3
• Polarizability: 21.008892 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

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

Product Information

• Purity: >95%