1-O-ethyl 2-O,5-O-dimethyl azepine-1,2,5-tricarboxylate
Basic information
- CAS
81723-24-2- Standard SMILES
CCOC(=O)N1C=CC(C(=O)OC)=CC=C1C(=O)OC- InChIKey
UOFLKIXVYCZBDS-UHFFFAOYSA-N- Molecular formula
- C13H15NO6
- Average molar mass
- 281.26 g/mol
- Monoisotopic mass
- 281.0899372
Names & identifiers
- Preferred name
- 1-O-ethyl 2-O,5-O-dimethyl azepine-1,2,5-tricarboxylate
- IUPAC
- 1-O-ethyl 2-O,5-O-dimethyl azepine-1,2,5-tricarboxylate
Names & synonyms
NSC36561881723-24-2DTXSID40320855NSC-3656181-Ethyl 2,5-dimethyl 1H-azepine-1,2,5-tricarboxylate
Database identifiers
- CAS
81723-24-2- PubChem CID
- 339345
- DTXSID
DTXSID40320855
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 82.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 503
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Compound notes
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