2,3-Pyrazinedicarbonitrile, 5-(3-chlorophenyl)-6-(propylamino)-

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Basic information

CAS: 72113-45-2
Standard SMILES: CCCNc1nc(C#N)c(C#N)nc1-c1cccc(Cl)c1
InChIKey: PPGJFOXCUVMTRR-UHFFFAOYSA-N
Molecular formula: C15H12ClN5
Average molar mass: 297.74 g/mol
Monoisotopic mass: 297.0781231

Names & identifiers

Preferred name: 2,3-Pyrazinedicarbonitrile, 5-(3-chlorophenyl)-6-(propylamino)-
IUPAC: 5-(3-chlorophenyl)-6-(propylamino)pyrazine-2,3-dicarbonitrile

Names & synonyms

2,3-Pyrazinedicarbonitrile, 5-(3-chlorophenyl)-6-(propylamino)-72113-45-25-(3-chlorophenyl)-6-(propylamino)pyrazine-2,3-dicarbonitrileSCHEMBL11087127DTXSID20222429PPGJFOXCUVMTRR-UHFFFAOYSA-N2,3-dicyano-5-n-propylamino-6-(m-chlorophenyl)pyrazine

Database identifiers

CAS: 72113-45-2
PubChem CID: 156249
DTXSID: DTXSID20222429

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 85.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 21
Formal charge: 0
Complexity: 436

Related reactions

3 records

New reaction record

HRID 118310As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 128393As productuspto-grants-1981_03

HRID 1462298As productuspto-grants-1984_07

Compound notes

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