2,2-Dimethyl-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione
Basic information
- CAS
62390-99-2- Standard SMILES
CC1(C)OC(=O)C(=Cc2ccc([N+](=O)[O-])s2)C(=O)O1- InChIKey
CISOKWVGMLHGBN-UHFFFAOYSA-N- Molecular formula
- C11H9NO6S
- Average molar mass
- 283.26 g/mol
- Monoisotopic mass
- 283.01505818
Names & identifiers
- Preferred name
- 2,2-Dimethyl-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione
- IUPAC
- 2,2-dimethyl-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione
- English name
- 1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-[(5-nitro-2-thienyl)methylene]-
- Molecular formula
- C11H9NO6S
- Molecular weight
- 283.26
Names & synonyms
62390-99-2NSC2970935-({5-nitro-2-thienyl}methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione2,2-dimethyl-5-[(5-nitro-2-thienyl)methylene]-1,3-dioxane-4,6-dione2,2-DIMETHYL-5-((5-NITRO-2-THIENYL)METHYLENE)-1,3-DIOXANE-4,6-DIONE2,2-dimethyl-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-dioxane-4,6-dioneCHEMBL1990112DTXSID00315742AKOS016668619NSC-297093NCI60_002487AE-641/01120036
Show more names
1,6-dione, 2,2-dimethyl-5-[(5-nitro-2-thienyl)methylene]-1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-[(5-nitro-2-thienyl)methylene]-
Database identifiers
- CAS
62390-99-2- PubChem CID
- 326210
- DTXSID
DTXSID00315742- ChEMBL
CHEMBL1990112
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 127 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 444
Experimental & physicochemical properties
LogP3.04
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Compound notes
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