3-[2-(6-Bromo-1,3-benzodioxol-5-yl)ethylamino]cyclohex-2-en-1-one
Basic information
- CAS
80348-02-3- Standard SMILES
O=C1C=C(NCCc2cc3c(cc2Br)OCO3)CCC1- InChIKey
YHZYJZMFIDOSHZ-UHFFFAOYSA-N- Molecular formula
- C15H16BrNO3
- Average molar mass
- 338.2 g/mol
- Monoisotopic mass
- 337.03136
Names & identifiers
- Preferred name
- 3-[2-(6-Bromo-1,3-benzodioxol-5-yl)ethylamino]cyclohex-2-en-1-one
- IUPAC
- 3-[2-(6-bromo-1,3-benzodioxol-5-yl)ethylamino]cyclohex-2-en-1-one
Names & synonyms
80348-02-3NSC3590923-[2-(6-bromo-1,3-benzodioxol-5-yl)ethylamino]cyclohex-2-en-1-oneDTXSID90320421NSC-3590923-{[2-(6-BROMO-2H-1,3-BENZODIOXOL-5-YL)ETHYL]AMINO}CYCLOHEX-2-EN-1-ONE
Database identifiers
- CAS
80348-02-3- PubChem CID
- 338111
- DTXSID
DTXSID90320421
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 47.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 399
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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