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

• ChemBase ID: 37061
• Molecular Formular: C8H4INO3
• Molecular Mass: 289.02673
• Monoisotopic Mass: 288.92359099
• SMILES: c1(ccc2c(c1)c(=O)oc(=O)[nH]2)I
• Canonical SMILES: Ic1ccc2c(c1)c(=O)oc(=O)[nH]2
• InChI: InChI=1S/C8H4INO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12)
• InChIKey: JHQFCSRQZPCIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 116027-10-2
• MDL Number: MFCD06661932
• PubChem SID: 161000368
• PubChem CID: 294480

CALCULATED PROPERTIES

• Acid pKa: 9.378599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.404998
• LogD (pH = 7.4): 2.4007413
• Log P: 2.4050527
• Molar Refractivity: 55.1888 cm^3
• Polarizability: 20.671322 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false