6-bromo-2-methyl-4H-3,1-benzoxazin-4-one

• ChemBase ID: 297520
• Molecular Formular: C9H6BrNO2
• Molecular Mass: 240.05344
• Monoisotopic Mass: 238.95819044
• SMILES: Cc1nc2ccc(cc2c(=O)o1)Br
• Canonical SMILES: Brc1ccc2c(c1)c(=O)oc(n2)C
• InChI: InChI=1S/C9H6BrNO2/c1-5-11-8-3-2-6(10)4-7(8)9(12)13-5/h2-4H,1H3
• InChIKey: JCRULBKTDUOWMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methyl-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 6-bromo-2-methyl-3,1-benzoxazin-4-one
• Synonyms: 6-Bromo-2-methyl-4H-3,1-benzoxazin-4-one; 6-溴-2-甲基-4H-3,1-苯并噁嗪-4-酮

Database IDs

• CAS Number: 19165-25-4
• MDL Number: MFCD00115891
• PubChem SID: 180683051
• PubChem CID: 2797142

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2713537
• LogD (pH = 7.4): 2.2713537
• Log P: 2.2713537
• Molar Refractivity: 53.0629 cm^3
• Polarizability: 19.483322 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• TSCA Listed: 否