5-[2-(3,5-Diiodo-2-propan-2-yloxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
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Basic information
- CAS
445414-05-1- Standard SMILES
Cc1noc(C=Cc2cc(I)cc(I)c2OC(C)C)c1[N+](=O)[O-]- InChIKey
DWJMRNIZTWFNFN-UHFFFAOYSA-N- Molecular formula
- C15H14I2N2O4
- Average molar mass
- 540.09 g/mol
- Monoisotopic mass
- 539.9043
Names & identifiers
- Preferred name
- 5-[2-(3,5-Diiodo-2-propan-2-yloxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
- IUPAC
- 5-[2-(3,5-diiodo-2-propan-2-yloxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
- English name
- 5-[2-(3,5-diiodo-2-isopropoxyphenyl)vinyl]-4-nitro-3-methylisoxazole
- Molecular formula
- C15H14I2N2O4
- Molecular weight
- 540.09
Names & synonyms
5-[2-(3,5-diiodo-2-isopropoxyphenyl)vinyl]-4-nitro-3-methylisoxazole
Database identifiers
- CAS
445414-05-1- PubChem CID
- 3486705
Properties
Computed structural propertiesFilling in
- XLogP
- 5
- Topological polar surface area
- 81.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 444
Physicochemical properties
- Boiling point
- 574.776 · 574.776±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.941 · 1.941±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -5.294 · -5.294±0.50(predicted)
Related reactions
0 records
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Compound notes
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