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

• ChemBase ID: 242995
• Molecular Formular: C11H8BrNO2
• Molecular Mass: 266.09072
• Monoisotopic Mass: 264.9738405
• SMILES: N1(c2c(OCC1=O)ccc(c2)Br)CC#C
• Canonical SMILES: Brc1cc2N(CC#C)C(=O)COc2cc1
• InChI: InChI=1S/C11H8BrNO2/c1-2-5-13-9-6-8(12)3-4-10(9)15-7-11(13)14/h1,3-4,6H,5,7H2
• InChIKey: NCYYKJIGSLBJCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14638451
• PubChem SID: 164298905
• PubChem CID: 61345038

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6155157
• LogD (pH = 7.4): 1.6155157
• Log P: 1.6155157
• Molar Refractivity: 59.144 cm^3
• Polarizability: 22.458456 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.644

Product Information

• Purity: 95%