Basic information
- CAS
22396-06-1- Standard SMILES
COc1ccc(C(=O)C=Cc2ccccc2[N+](=O)[O-])cc1- InChIKey
QNALXEABHRAPKC-UHFFFAOYSA-N- Molecular formula
- C16H13NO4
- Average molar mass
- 283.28 g/mol
- Monoisotopic mass
- 283.0844579
Names & identifiers
- Preferred name
- 1-(4-Methoxyphenyl)-3-(2-nitrophenyl)prop-2-en-1-one
- IUPAC
- 1-(4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-en-1-one
- English name
- 2-Nitro-4'-methoxychalcone
- Molecular formula
- C16H13NO4
- Molecular weight
- 283.28
Names & synonyms
22396-06-1AGN-PC-0LHR4Q2-Nitro-4'-methoxychalcone1-(4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-en-1-oneDTXSID504065784'-Methoxy-2-nitrochalcone1-(4-Methoxyphenyl)-3-(2-nitrophenyl)-2-propen-1-one
Database identifiers
- CAS
22396-06-1- PubChem CID
- 4811047
- DTXSID
DTXSID50406578
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 394
Physicochemical properties
- Melting point
- 113 · 113-115 °C
- Boiling point
- 473.564 · 473.564±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.255 · 1.255±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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