2(5H)-Furanone, 3-chloro-5-((hexahydro-1H-azepin-1-yl)methyl)-4,5-dimethyl-
Basic information
- CAS
104502-45-6- Standard SMILES
CC1=C(Cl)C(=O)OC1(C)CN1CCCCCC1- InChIKey
XGGSEAYTGROACB-UHFFFAOYSA-N- Molecular formula
- C13H20ClNO2
- Average molar mass
- 257.75 g/mol
- Monoisotopic mass
- 257.1182566
Names & identifiers
- Preferred name
- 2(5H)-Furanone, 3-chloro-5-((hexahydro-1H-azepin-1-yl)methyl)-4,5-dimethyl-
- IUPAC
- 5-(azepan-1-ylmethyl)-3-chloro-4,5-dimethylfuran-2-one
Names & synonyms
BRN 4689508104502-45-63-Chloro-5-((hexahydro-1H-azepin-1-yl)methyl)-4,5-dimethyl-2(5H)-furanone2(5H)-FURANONE, 3-CHLORO-5-((HEXAHYDRO-1H-AZEPIN-1-YL)METHYL)-4,5-DIMETHYL-RefChem:241769DTXSID509090145-[(Azepan-1-yl)methyl]-3-chloro-4,5-dimethylfuran-2(5H)-one
Database identifiers
- CAS
104502-45-6- PubChem CID
- 59858
- DTXSID
DTXSID50909014
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 345
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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