3-(2-Nitro-1-phenylethyl)pentane-2,4-dione
Basic information
- CAS
72709-61-6- Standard SMILES
CC(=O)C(C(C)=O)C(C[N+](=O)[O-])c1ccccc1- InChIKey
OPKHMCBLQAHSEN-UHFFFAOYSA-N- Molecular formula
- C13H15NO4
- Average molar mass
- 249.26 g/mol
- Monoisotopic mass
- 249.10010796
Names & identifiers
- Preferred name
- 3-(2-Nitro-1-phenylethyl)pentane-2,4-dione
- IUPAC
- 3-(2-nitro-1-phenylethyl)pentane-2,4-dione
Names & synonyms
3-(2-nitro-1-phenylethyl)pentane-2,4-dione72709-61-6DTXSID80303743RefChem:273863DTXCID10254875NSC1608822,4-Pentanedione,3-(2-nitro-1-phenylethyl)-SCHEMBL26280143-nitro-1,1-diacetyl-2-phenylpropaneNSC-160882DS-003637
Database identifiers
- CAS
72709-61-6- PubChem CID
- 293755
- DTXSID
DTXSID80303743- Nikkaji
- J2.515.229H
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 80 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 314
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Compound notes
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