5-iodo-6-nitro-2H-1,3-benzodioxole

• ChemBase ID: 252312
• Molecular Formular: C7H4INO4
• Molecular Mass: 293.01543
• Monoisotopic Mass: 292.91850561
• SMILES: c1([N+](=O)[O-])cc2c(cc1I)OCO2
• Canonical SMILES: [O-][N+](=O)c1cc2OCOc2cc1I
• InChI: InChI=1S/C7H4INO4/c8-4-1-6-7(13-3-12-6)2-5(4)9(10)11/h1-2H,3H2
• InChIKey: IHRDPDCTXSIYFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-6-nitro-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-iodo-6-nitro-2H-1,3-benzodioxole
• Synonyms: 5-iodo-6-nitro-1,3-benzodioxole

Database IDs

• MDL Number: MFCD00188400
• PubChem SID: 164308222
• PubChem CID: 699502

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4654078
• LogD (pH = 7.4): 2.4654078
• Log P: 2.4654078
• Molar Refractivity: 52.5121 cm^3
• Polarizability: 20.25228 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.878

Product Information

• Purity: 95%