2,2-Dimethyl-5-[(2-nitrophenyl)hydrazinylidene]-1,3-dioxane-4,6-dione
Basic information
- CAS
81077-42-1- Standard SMILES
CC1(C)OC(=O)C(=NNc2ccccc2[N+](=O)[O-])C(=O)O1- InChIKey
BQAKHHRVYRJWIC-UHFFFAOYSA-N- Molecular formula
- C12H11N3O6
- Average molar mass
- 293.23 g/mol
- Monoisotopic mass
- 293.06478508
Names & identifiers
- Preferred name
- 2,2-Dimethyl-5-[(2-nitrophenyl)hydrazinylidene]-1,3-dioxane-4,6-dione
- IUPAC
- 2,2-dimethyl-5-[(2-nitrophenyl)hydrazinylidene]-1,3-dioxane-4,6-dione
Names & synonyms
81077-42-12,2-dimethyl-5-[2-(2-nitrophenyl)hydrazinylidene]-1,3-dioxane-4,6-dioneHMS2765O142,2-dimethyl-5-[(2-nitrophenyl)hydrazinylidene]-1,3-dioxane-4,6-dioneNSC358753MLS000779291CHEMBL1557127DTXSID80320379STL363046AKOS004909226NSC-358753SMR000416005
Show more names
ST510366562,2-dimethyl-5-(2-(2-nitrophenyl)hydrazono)-1,3-dioxane-4,6-dione2,2-Dimethyl-5-[(2-nitro-phenyl)-hydrazono]-[1,3]dioxane-4,6-dione2,2-dimethyl-5-{[(2-nitrophenyl)amino]azamethylene}-1,3-dioxane-4,6-dione
Database identifiers
- CAS
81077-42-1- PubChem CID
- 338049
- DTXSID
DTXSID80320379- ChEMBL
CHEMBL1557127
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 474
Experimental & physicochemical properties
Solubility25 [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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