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Basic information
- CAS
71556-71-3- Standard SMILES
COc1cccc(C2CCCCNC2=O)c1- InChIKey
LDNFLWJRDDURLP-UHFFFAOYSA-N- Molecular formula
- C13H17NO2
- Average molar mass
- 219.28 g/mol
- Monoisotopic mass
- 219.12592879
Names & identifiers
- Preferred name
- Hexahydro-3-(3-methoxyphenyl)-2H-azepin-2-one
- IUPAC
- 3-(3-methoxyphenyl)azepan-2-one
Names & synonyms
Hexahydro-3-(3-methoxyphenyl)-2H-azepin-2-oneSCHEMBL7678953LDNFLWJRDDURLP-UHFFFAOYSA-N3-(3-methoxyphenyl)azepan-2-oneDTXSID3012528793-(3-methoxy-phenyl)-azepan-2-one71556-71-3
Database identifiers
- CAS
71556-71-3- PubChem CID
- 12875111
- DTXSID
DTXSID301252879
Properties
Computed structural propertiesFilling in
- XLogP
- 2
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 242
Related reactions
9 records
Compound notes
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