Basic information
- Standard SMILES
COCC(COc1nc(Oc2ccc3c(c2)COB3O)c(Cl)cc1C#N)OC- InChIKey
WLRPIEXEHDHNIW-UHFFFAOYSA-N- Molecular formula
- C18H18BClN2O6
- Average molar mass
- 404.6 g/mol
- Monoisotopic mass
- 404.0946442
Names & identifiers
- Preferred name
- 5-Chloro-2-(2,3-dimethoxypropoxy)-6-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yloxy)nicotinonitrile
- IUPAC
- 5-chloro-2-(2,3-dimethoxypropoxy)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile
Names & synonyms
SCHEMBL565822CHEMBL3694411WLRPIEXEHDHNIW-UHFFFAOYSA-NBDBM120846US8716478, D2325-Chloro-2-(2,3-dimethoxypropoxy)-6-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yloxy)nicotinonitrile
Database identifiers
- PubChem CID
- 53346232
- ChEMBL
CHEMBL3694411
Properties
Computed structural properties
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 551
Related reactions
2 records
Compound notes
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