1,3,4,6-Tetrachloro-3a,6a-dimethyltetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione
Basic information
- CAS
89380-44-9- Standard SMILES
CC12N(Cl)C(=O)N(Cl)C1(C)N(Cl)C(=O)N2Cl- InChIKey
KYSXQCDFADCRMY-UHFFFAOYSA-N- Molecular formula
- C6H6Cl4N4O2
- Average molar mass
- 307.9 g/mol
- Monoisotopic mass
- 305.924486
Names & identifiers
- Preferred name
- 1,3,4,6-Tetrachloro-3a,6a-dimethyltetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione
- IUPAC
- 1,3,4,6-tetrachloro-3a,6a-dimethylimidazo[4,5-d]imidazole-2,5-dione
- English name
- 2,4,6,8-tetrachloro-1,5-dimethyl-2,4,6,8-tetrazabicyclo[3.3.0]octane-3 ,7-dione
- Molecular formula
- C6H6Cl4N4O2
- Molecular weight
- 307.95
Names & synonyms
89380-44-9NSC525129SCHEMBL10353165DTXSID60326177NSC-5251291,3,4,6-Tetrachloro-3a,6a-dimethyltetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione2,4,6,8-tetrachloro-1,5-dimethyl-2,4,6,8-tetrazabicyclo[3.3.0]octane-3 ,7-dioneImidazo[4,5-d]imidazole-2,5(1H,3H)-dione, 1,3,4,6-tetrachlorotetrahydro-3a,6a-dimethyl-
Database identifiers
- CAS
89380-44-9- PubChem CID
- 352127
- DTXSID
DTXSID60326177- Nikkaji
- J2.748.807B
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 47.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 331
Physicochemical properties
- Melting point
- 220 · 220-223 °C
- Boiling point
- 339.1 · 339.1±52.0 °C(Predicted)
- Density
- 1.94 · 1.94±0.1 g/cm3(Predicted)
- pka
- -2.42 · -2.42±0.60(Predicted)
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Compound notes
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