9-Bromo-5-(4-chloro-3-nitrophenyl)-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
Basic information
- CAS
892163-49-4- Standard SMILES
Cc1ccc(C2=NN3C(C2)c2cc(Br)ccc2OC3c2ccc(Cl)c([N+](=O)[O-])c2)cc1- InChIKey
YRAMATYAJBHSPU-UHFFFAOYSA-N- Molecular formula
- C23H17BrClN3O3
- Average molar mass
- 498.8 g/mol
- Monoisotopic mass
- 497.01418
Names & identifiers
- Preferred name
- 9-Bromo-5-(4-chloro-3-nitrophenyl)-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
- IUPAC
- 9-bromo-5-(4-chloro-3-nitrophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
- English name
- 9-Bromo-5-(4-chloro-3-nitrophenyl)-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
- Molecular formula
- C23H17BrClN3O3
- Molecular weight
- 498.76
Names & synonyms
AKOS0244127189-bromo-5-(4-chloro-3-nitrophenyl)-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine5H-Pyrazolo[1,5-c][1,3]benzoxazine, 9-bromo-5-(4-chloro-3-nitrophenyl)-1,10b-dihydro-2-(4-methylphenyl)-
Database identifiers
- CAS
892163-49-4- PubChem CID
- 3835656
- EC Number
- 133-838-1
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 70.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 711
Physicochemical properties
- Boiling point
- 598.968 · 598.968±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.618 · 1.618±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.525 · 3.525±0.40(predicted)
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Compound notes
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