Basic information
- CAS
36039-42-6- Standard SMILES
Nc1ccc(=O)c(O)c(Br)c1- InChIKey
KPCYIJKZGZSGAS-UHFFFAOYSA-N- Molecular formula
- C7H6BrNO2
- Average molar mass
- 216.03 g/mol
- Monoisotopic mass
- 214.95819
Names & identifiers
- Preferred name
- 2,4,6-Cycloheptatrien-1-one, 5-amino-7-bromo-2-hydroxy-
- IUPAC
- 5-amino-3-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one
Names & synonyms
5-Amino-7-bromotropoloneBRN 28036552,4,6-CYCLOHEPTATRIEN-1-ONE, 5-AMINO-7-BROMO-2-HYDROXY-5-Amino-7-bromo-2-hydroxy-2,4,6-cycloheptatrien-1-one36039-42-6DTXSID001896024-14-00-00527 (Beilstein Handbook Reference)RefChem:245694DTXCID201120935-amino-3-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one
Database identifiers
- CAS
36039-42-6- PubChem CID
- 37347
- DTXSID
DTXSID00189602- Nikkaji
- J78.726D
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 289
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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