6-bromo-1-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 113956
• Molecular Formular: C9H6BrNO3
• Molecular Mass: 256.05284
• Monoisotopic Mass: 254.95310506
• SMILES: c1(=O)oc(=O)c2c(n1C)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)c(=O)oc(=O)n2C
• InChI: InChI=1S/C9H6BrNO3/c1-11-7-3-2-5(10)4-6(7)8(12)14-9(11)13/h2-4H,1H3
• InChIKey: DPPLNMPUIUGPAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 6-bromo-1-methyl-3,1-benzoxazine-2,4-dione
• Synonyms: 6-Bromo-1-methyl-1H-benzo[d][1,3]oxazine-2,4-dione

Database IDs

• CAS Number: 22721-17-1
• MDL Number: MFCD07439676
• PubChem SID: 162099005
• PubChem CID: 17606583

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1089268
• LogD (pH = 7.4): 2.1089268
• Log P: 2.1089268
• Molar Refractivity: 52.565 cm^3
• Polarizability: 20.082825 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.439

Product Information

• Purity: 90+%