Basic information
- CAS
104575-34-0- Standard SMILES
CC(=O)Oc1cc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc(OC(C)=O)c1OC(C)=O- InChIKey
QVPVOHFTLQBVHC-UHFFFAOYSA-N- Molecular formula
- C19H19N3O10
- Average molar mass
- 449.4 g/mol
- Monoisotopic mass
- 449.10704381
Names & identifiers
- Preferred name
- Benzoic acid, 3,4,5-tris(acetyloxy)-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester
- IUPAC
- 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,4,5-triacetyloxybenzoate
Names & synonyms
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl 3,4,5-tris(acetyloxy)benzoateBenzoic acid, 3,4,5-tris(acetyloxy)-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester104575-34-0CHEMBL39114DTXSID80146576
Database identifiers
- CAS
104575-34-0- PubChem CID
- 149336
- DTXSID
DTXSID80146576- ChEMBL
CHEMBL39114
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 169 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 11
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 713
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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