3-(3,4-Dichlorophenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile

HCID 20161647

Notes Reactions

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Basic information

CAS: 52807-89-3
Standard SMILES: N#CC1C2C=CC(CC2)C1c1ccc(Cl)c(Cl)c1
InChIKey: LIOCESBYBADISW-UHFFFAOYSA-N
Molecular formula: C15H13Cl2N
Average molar mass: 278.2 g/mol
Monoisotopic mass: 277.0425048

Names & identifiers

Preferred name: 3-(3,4-Dichlorophenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile
IUPAC: 3-(3,4-dichlorophenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile

Names & synonyms

52807-89-33-(3,4-Dichlorophenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrileSCHEMBL10733234DTXSID30603164LIOCESBYBADISW-UHFFFAOYSA-N5-cyano-6-(3',4'-dichlorophenyl)bicyclo[2,2,2]oct-2-ene

Database identifiers

CAS: 52807-89-3
PubChem CID: 20161647
DTXSID: DTXSID30603164

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 18
Formal charge: 0
Complexity: 397

Related reactions

2 records

New reaction record

HRID 694134As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1576379As productuspto-grants-1976_09

Compound notes

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