3-(1,1-Dibromobutyl)-1H-2-benzopyran-1-one
Basic information
- CAS
653597-75-2- Standard SMILES
CCCC(Br)(Br)c1cc2ccccc2c(=O)o1- InChIKey
QIJMJBZCGWRVCT-UHFFFAOYSA-N- Molecular formula
- C13H12Br2O2
- Average molar mass
- 360.04 g/mol
- Monoisotopic mass
- 357.9204
Names & identifiers
- Preferred name
- 3-(1,1-Dibromobutyl)-1H-2-benzopyran-1-one
- IUPAC
- 3-(1,1-dibromobutyl)isochromen-1-one
Names & synonyms
3-(1,1-Dibromobutyl)-1H-2-benzopyran-1-one653597-75-2CHEMBL448887QIJMJBZCGWRVCT-UHFFFAOYSA-DTXSID20616066InChI=1/C13H12Br2O2/c1-2-7-13(14,15)11-8-9-5-3-4-6-10(9)12(16)17-11/h3-6,8H,2,7H2,1H3
Database identifiers
- CAS
653597-75-2- PubChem CID
- 21580102
- DTXSID
DTXSID20616066- ChEMBL
CHEMBL448887
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 336
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…