Propanoic acid, 2,2-dimethyl-, 2-(1,2-dimethyl-5-nitro-1H-imidazol-4-yl)ethyl ester
Basic information
- CAS
104575-30-6- Standard SMILES
Cc1nc(CCOC(=O)C(C)(C)C)c([N+](=O)[O-])n1C- InChIKey
SQOPSLJSGFFVOL-UHFFFAOYSA-N- Molecular formula
- C12H19N3O4
- Average molar mass
- 269.3 g/mol
- Monoisotopic mass
- 269.1375561
Names & identifiers
- Preferred name
- Propanoic acid, 2,2-dimethyl-, 2-(1,2-dimethyl-5-nitro-1H-imidazol-4-yl)ethyl ester
- IUPAC
- 2-(1,2-dimethyl-5-nitroimidazol-4-yl)ethyl 2,2-dimethylpropanoate
Names & synonyms
104575-30-62-(1,2-Dimethyl-5-nitro-1H-imidazol-4-yl)ethyl 2,2-dimethylpropanoatePropanoic acid, 2,2-dimethyl-, 2-(1,2-dimethyl-5-nitro-1H-imidazol-4-yl)ethyl esterCHEMBL43300DTXSID40146572
Database identifiers
- CAS
104575-30-6- PubChem CID
- 149333
- DTXSID
DTXSID40146572- ChEMBL
CHEMBL43300
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 348
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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