6-bromo-2-(prop-1-en-2-yl)-4H-3,1-benzoxazin-4-one

• ChemBase ID: 192092
• Molecular Formular: C11H8BrNO2
• Molecular Mass: 266.09072
• Monoisotopic Mass: 264.9738405
• SMILES: c1(nc2c(c(=O)o1)cc(cc2)Br)C(=C)C
• Canonical SMILES: Brc1ccc2c(c1)c(=O)oc(n2)C(=C)C
• InChI: InChI=1S/C11H8BrNO2/c1-6(2)10-13-9-4-3-7(12)5-8(9)11(14)15-10/h3-5H,1H2,2H3
• InChIKey: VRDURIBNCWHXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(prop-1-en-2-yl)-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 6-bromo-2-(prop-1-en-2-yl)-3,1-benzoxazin-4-one

Database IDs

• PubChem SID: 164248002
• PubChem CID: 695588

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.422798
• LogD (pH = 7.4): 3.4231923
• Log P: 3.4231973
• Molar Refractivity: 62.0677 cm^3
• Polarizability: 22.846552 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds