6-iodo-1H,2H,3H,4H-pyrrolo[2,1-f][1,2,4]triazine-2,4-dione

• ChemBase ID: 63967
• Molecular Formular: C6H4IN3O2
• Molecular Mass: 277.01933
• Monoisotopic Mass: 276.93482438
• SMILES: Ic1cc2c(=O)[nH]c(=O)[nH]n2c1
• Canonical SMILES: Ic1cn2c(c1)c(=O)[nH]c(=O)[nH]2
• InChI: InChI=1S/C6H4IN3O2/c7-3-1-4-5(11)8-6(12)9-10(4)2-3/h1-2H,(H2,8,9,11,12)
• InChIKey: GYGXRFJMFYTFIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-1H,2H,3H,4H-pyrrolo[2,1-f][1,2,4]triazine-2,4-dione
• IUPAC Traditional name: 6-iodo-1H,3H-pyrrolo[2,1-f][1,2,4]triazine-2,4-dione
• Synonyms: 6-Iodopyrrolo[2,1-f][1,2,4]triazine-2,4-dione

Database IDs

• CAS Number: 1313738-99-6
• MDL Number: MFCD19443959
• PubChem SID: 162029706
• PubChem CID: 66521735

CALCULATED PROPERTIES

• Acid pKa: 9.60365
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.82946044
• LogD (pH = 7.4): 0.82681644
• Log P: 0.82949424
• Molar Refractivity: 51.1885 cm^3
• Polarizability: 18.797253 Å^3
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%