6-iodo-8-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 71060
• Molecular Formular: C9H6INO3
• Molecular Mass: 303.05331
• Monoisotopic Mass: 302.93924106
• SMILES: c12c(=O)oc(=O)[nH]c1c(cc(c2)I)C
• Canonical SMILES: Ic1cc(C)c2c(c1)c(=O)oc(=O)[nH]2
• InChI: InChI=1S/C9H6INO3/c1-4-2-5(10)3-6-7(4)11-9(13)14-8(6)12/h2-3H,1H3,(H,11,13)
• InChIKey: ARJUBKFFRMOQTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-8-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 6-iodo-8-methyl-1H-3,1-benzoxazine-2,4-dione
• Synonyms: 6-Iodo-8-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

Database IDs

• CAS Number: 913194-96-4
• MDL Number: MFCD09029818
• PubChem SID: 162036766
• PubChem CID: 11197415

CALCULATED PROPERTIES

• Acid pKa: 9.421192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9184246
• LogD (pH = 7.4): 2.9145637
• Log P: 2.918474
• Molar Refractivity: 60.23 cm^3
• Polarizability: 22.390045 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 - 286 °C; 283-286°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%