Basic information
- CAS
59281-04-8- Standard SMILES
O=c1cc(C(O)C[N+](=O)[O-])occ1OCc1ccccc1- InChIKey
RRCJQNNWWUURAK-UHFFFAOYSA-N- Molecular formula
- C14H13NO6
- Average molar mass
- 291.26 g/mol
- Monoisotopic mass
- 291.07428713
Names & identifiers
- Preferred name
- AI-942/8013354
- IUPAC
- 2-(1-hydroxy-2-nitroethyl)-5-phenylmethoxypyran-4-one
Names & synonyms
59281-04-8AI-942/8013354DTXSID40403071RefChem:317850DTXCID403539265-(benzyloxy)-2-(1-hydroxy-2-nitroethyl)-4H-pyran-4-one4H-Pyran-4-one, 2-(1-hydroxy-2-nitroethyl)-5-(phenylmethoxy)-2-(1-hydroxy-2-nitroethyl)-5-phenylmethoxypyran-4-oneOprea1_348958MLS001180343CHEMBL1872038HMS2808A08
Show more names
DA-38485SMR000476447AI-942/13331940
Database identifiers
- CAS
59281-04-8- PubChem CID
- 4418232
- DTXSID
DTXSID40403071- ChEMBL
CHEMBL1872038
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 459
Experimental & physicochemical properties
Solubility41.6 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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