3-(6-Chloro-pyrazin-2-yloxymethyl)-benzonitrile

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Basic information

Standard SMILES: N#Cc1cccc(COc2cncc(Cl)n2)c1
InChIKey: LFVNAYZMFILRJV-UHFFFAOYSA-N
Molecular formula: C12H8ClN3O
Average molar mass: 245.66 g/mol
Monoisotopic mass: 245.0355896

Names & identifiers

Preferred name: 3-(6-Chloro-pyrazin-2-yloxymethyl)-benzonitrile
IUPAC: 3-[(6-chloropyrazin-2-yl)oxymethyl]benzonitrile

Names & synonyms

SCHEMBL6285396LFVNAYZMFILRJV-UHFFFAOYSA-NDB-3784493-(6-Chloro-pyrazin-2-yloxymethyl)-benzonitrile3-[[(6-chloro-2-pyrazinyl)oxy]methyl]Benzonitrile479684-72-5

Database identifiers

PubChem CID: 22481973

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 58.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 291

Related reactions

6 records

New reaction record

HRID 282040As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 818708As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 2182135As productuspto-grants-2005_05

HRID 2182136As reactantuspto-grants-2005_05

HRID 2182140As productuspto-grants-2005_05

HRID 2182141As reactantuspto-grants-2005_05

Compound notes

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