Basic information
- Standard SMILES
CCCCOC(=O)c1nc(Br)c2ccccc2c1O- InChIKey
LBGUEZCPOMXJMM-UHFFFAOYSA-N- Molecular formula
- C14H14BrNO3
- Average molar mass
- 324.17 g/mol
Names & identifiers
- Preferred name
- 1-Bromo-4-hydroxy-isoquinoline-3-carboxylic acid butyl ester
- IUPAC
- butyl 1-bromo-4-hydroxyisoquinoline-3-carboxylate
Names & synonyms
SCHEMBL523596LBGUEZCPOMXJMM-UHFFFAOYSA-NDB-0958331-bromo-4-hydroxy-isoquinoline-3-carboxylic acid butyl ester808115-78-8
Database identifiers
- PubChem CID
- 86014541
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 59.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 313
Related reactions
49 records
Compound notes
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