Basic information
- CAS
26536-94-7- Standard SMILES
O=C(c1ccccc1)N1CCCCC(Cl)C1=O- InChIKey
FCTCNPMPXQXJOV-UHFFFAOYSA-N- Molecular formula
- C13H14ClNO2
- Average molar mass
- 251.71 g/mol
- Monoisotopic mass
- 251.0713064
Names & identifiers
- Preferred name
- 1-Benzoyl-3-chloroazepan-2-one
- IUPAC
- 1-benzoyl-3-chloroazepan-2-one
Names & synonyms
1-benzoyl-3-chloroazepan-2-one26536-94-71-Benzoyl-3-chloro-2-azepanoneNSC135375NSC 1353751-benzoyl-3-chloro-azepan-2-oneNSC-1353753-chloro-1-(phenylcarbonyl)azepan-2-one2H-Azepin-2-one, 1-benzoyl-3-chlorohexahydro-3-chloro-1-(phenylcarbonyl)azaperhydroepin-2-oneMLS001018974G92D2N7UB5
Show more names
SCHEMBL8778504CHEMBL1350216FCTCNPMPXQXJOV-UHFFFAOYSA-NHMS2671O12BBL028586MFCD00450509SBB038634STK332567
Database identifiers
- CAS
26536-94-7- PubChem CID
- 282191
- ChEMBL
CHEMBL1350216- UNII
- G92D2N7UB5
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 37.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 300
Experimental & physicochemical properties
Solubility>37.8 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
2 records
Compound notes
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