3-(4-Chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile

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Basic information

CAS: 16607-57-1
Standard SMILES: CN(C)C(C#N)C(=O)c1ccc(Cl)cc1
InChIKey: VUHFBNFIKJJYKD-UHFFFAOYSA-N
Molecular formula: C11H11ClN2O
Average molar mass: 222.67 g/mol
Monoisotopic mass: 222.0559907

Names & identifiers

Preferred name: 3-(4-Chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile
IUPAC: 3-(4-chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrile

Names & synonyms

16607-57-13-(4-chlorophenyl)-2-(dimethylamino)-3-oxopropanenitrileNSC110419DTXSID90296612NSC-110419DS-0045663-(4-chlorophenyl)-2-dimethylamino-3-oxo-propanenitrile

Database identifiers

CAS: 16607-57-1
PubChem CID: 269407
DTXSID: DTXSID90296612

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 44.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 274

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Compound notes

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