1-(Chloroacetyl)azepan-2-one

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Basic information

CAS: 98303-85-6
Standard SMILES: O=C(CCl)N1CCCCCC1=O
InChIKey: LAMSKASPJIPWBI-UHFFFAOYSA-N
Molecular formula: C8H12ClNO2
Average molar mass: 189.64 g/mol
Monoisotopic mass: 189.0556563

Names & identifiers

Preferred name: 1-(Chloroacetyl)azepan-2-one
IUPAC: 1-(2-chloroacetyl)azepan-2-one
English name: 2H-Azepin-2-one, 1-(chloroacetyl)hexahydro- (9CI)
Molecular formula: C8H12ClNO2
Molecular weight: 189.63938

Names & synonyms

1-(Chloroacetyl)azepan-2-one98303-85-6DTXSID20549466RefChem:226321DTXCID80500250SCHEMBL10607516DB-2702032H-Azepin-2-one, 1-(chloroacetyl)hexahydro-N-(2-chloroacetyl)-hexahydroazepin-2-one2H-Azepin-2-one, 1-(chloroacetyl)hexahydro- (9CI)

Database identifiers

CAS: 98303-85-6
PubChem CID: 13788264
DTXSID: DTXSID20549466

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 37.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 193

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Compound notes

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