7-iodo-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 289549
• Molecular Formular: C8H6INO2
• Molecular Mass: 275.04321
• Monoisotopic Mass: 274.94432644
• SMILES: O=C1Nc2ccc(I)cc2OC1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)I
• InChI: InChI=1S/C8H6INO2/c9-5-1-2-6-7(3-5)12-4-8(11)10-6/h1-3H,4H2,(H,10,11)
• InChIKey: RNGWLYQJCXPBKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-iodo-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-iodo-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 7-Iodo-2H-benzo[b][1,4]oxazin-3(4H)-one

Database IDs

• CAS Number: 874840-87-6
• PubChem SID: 180675080
• PubChem CID: 57345822

CALCULATED PROPERTIES

• Acid pKa: 11.600424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6835581
• LogD (pH = 7.4): 1.6835324
• Log P: 1.6835585
• Molar Refractivity: 54.1876 cm^3
• Polarizability: 20.47692 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%