2,5-Bis(aziridin-1-yl)-3-(2-hydroxyethyl)-6-methylcyclohexa-2,5-diene-1,4-dione
Basic information
- Standard SMILES
CC1=C(N2CC2)C(=O)C(CCO)=C(N2CC2)C1=O- InChIKey
ANHBTQNKRAMMEC-UHFFFAOYSA-N- Molecular formula
- C13H16N2O3
- Average molar mass
- 248.28 g/mol
- Monoisotopic mass
- 248.11609238
Names & identifiers
- Preferred name
- 2,5-Bis(aziridin-1-yl)-3-(2-hydroxyethyl)-6-methylcyclohexa-2,5-diene-1,4-dione
- IUPAC
- 2,5-bis(aziridin-1-yl)-3-(2-hydroxyethyl)-6-methylcyclohexa-2,5-diene-1,4-dione
Names & synonyms
CHEMBL419863SCHEMBL14577734DTXSID208772162,5-bis(aziridin-1-yl)-3-(2-hydroxyethyl)-6-methylcyclohexa-2,5-diene-1,4-dioneBenzoquinone,2,5-bis-aziridinyl-3-methyl-6-hydro
Database identifiers
- PubChem CID
- 15664202
- DTXSID
DTXSID20877216- ChEMBL
CHEMBL419863- Nikkaji
- J353.027B
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 496
Experimental & physicochemical properties
LogP0.18
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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