4-Hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
Basic information
- CAS
91134-02-0- Standard SMILES
CC(=O)C(C)C(O)c1ccc([N+](=O)[O-])cc1- InChIKey
SHQWHOLGKWLWAN-UHFFFAOYSA-N- Molecular formula
- C11H13NO4
- Average molar mass
- 223.22 g/mol
- Monoisotopic mass
- 223.0844579
Names & identifiers
- Preferred name
- 4-Hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
- IUPAC
- 4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
Names & synonyms
91134-02-04-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-oneNSC163426DTXSID30919934NSC-163426
Database identifiers
- CAS
91134-02-0- PubChem CID
- 294601
- DTXSID
DTXSID30919934- Nikkaji
- J1.845.806C
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 266
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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