Basic information
- CAS
37975-16-9- Standard SMILES
COc1ccc(C(=O)CC(=O)c2cccc([N+](=O)[O-])c2)cc1- InChIKey
IGEZAWGTOAHSLD-UHFFFAOYSA-N- Molecular formula
- C16H13NO5
- Average molar mass
- 299.28 g/mol
- Monoisotopic mass
- 299.07937252
Names & identifiers
- Preferred name
- 1-(4-Methoxyphenyl)-3-(3-nitrophenyl)propane-1,3-dione
- IUPAC
- 1-(4-methoxyphenyl)-3-(3-nitrophenyl)propane-1,3-dione
Names & synonyms
37975-16-9CHEMBL18145071-(4-methoxyphenyl)-3-(3-nitrophenyl)propane-1,3-dioneNSC61623NCIOpen2_002576DTXSID90958965BDBM50350692NSC-61623
Database identifiers
- CAS
37975-16-9- PubChem CID
- 247237
- DTXSID
DTXSID90958965- ChEMBL
CHEMBL1814507
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 89.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 423
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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