(3E)-3-(hydroxyimino)-6-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-one

• ChemBase ID: 43779
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: c\1(=N\O)/[nH]c2c(oc1=O)ccc(c2)C
• Canonical SMILES: O/N=c\1/[nH]c2cc(C)ccc2oc1=O
• InChI: InChI=1S/C9H8N2O3/c1-5-2-3-7-6(4-5)10-8(11-13)9(12)14-7/h2-4,13H,1H3,(H,10,11)
• InChIKey: QKIWNQHBVNCVHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-(hydroxyimino)-6-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-one; 3-(hydroxyimino)-6-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-one
• IUPAC Traditional name: (3E)-3-(hydroxyimino)-6-methyl-4H-1,4-benzoxazin-2-one; 3-(hydroxyimino)-6-methyl-4H-1,4-benzoxazin-2-one
• Synonyms: 6-Methyl-2H-1,4-benzoxazine-2,3(4H)-dione 3-oxime

Database IDs

• MDL Number: MFCD08689791
• PubChem SID: 162048542
• PubChem CID: 18526207

CALCULATED PROPERTIES

• Acid pKa: 7.8196254
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3386574
• LogD (pH = 7.4): 1.2013787
• Log P: 1.3407248
• Molar Refractivity: 50.0675 cm^3
• Polarizability: 18.404898 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242 (dec) °C; 240-242°C(dec); 240-242(dec.)°C

Safety Information

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

Product Information

• Purity: >95%