3-(benzylamino)pyrazine-2,5-dicarbonitrile

C13H9N5 — CID 71533541

IUPAC3-(benzylamino)pyrazine-2,5-dicarbonitrile
SMILESN#Cc1cnc(C#N)c(NCc2ccccc2)n1
InChIInChI=1S/C13H9N5/c14-6-11-9-16-12(7-15)13(18-11)17-8-10-4-2-1-3-5-10/h1-5,9H,8H2,(H,17,18)
InChIKeyOHETZNUSZPTTCN-UHFFFAOYSA-N
MW235.25 g/mol
LogP1.83
Rot. Bonds3

About 3-(benzylamino)pyrazine-2,5-dicarbonitrile

3-(benzylamino)pyrazine-2,5-dicarbonitrile (PubChem CID 71533541) has the molecular formula C13H9N5 and a molecular weight of 235.25 g/mol. Its IUPAC name is 3-(benzylamino)pyrazine-2,5-dicarbonitrile.

Molecular Properties

Compound Name3-(benzylamino)pyrazine-2,5-dicarbonitrile
PubChem CID71533541
Molecular FormulaC13H9N5
Molecular Weight235.25 g/mol
Exact Mass235.09
IUPAC Name3-(benzylamino)pyrazine-2,5-dicarbonitrile
SMILESN#Cc1cnc(C#N)c(NCc2ccccc2)n1
InChIInChI=1S/C13H9N5/c14-6-11-9-16-12(7-15)13(18-11)17-8-10-4-2-1-3-5-10/h1-5,9H,8H2,(H,17,18)
InChIKeyOHETZNUSZPTTCN-UHFFFAOYSA-N
XLogP1.83
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)pyrazine-2,5-dicarbonitrile?
The IUPAC name of 3-(benzylamino)pyrazine-2,5-dicarbonitrile (CID 71533541) is 3-(benzylamino)pyrazine-2,5-dicarbonitrile.
What is the SMILES notation for 3-(benzylamino)pyrazine-2,5-dicarbonitrile?
The canonical SMILES for 3-(benzylamino)pyrazine-2,5-dicarbonitrile is N#Cc1cnc(C#N)c(NCc2ccccc2)n1.
What is the InChIKey of 3-(benzylamino)pyrazine-2,5-dicarbonitrile?
The InChIKey is OHETZNUSZPTTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5/c14-6-11-9-16-12(7-15)13(18-11)17-8-10-4-2-1-3-5-10/h1-5,9H,8H2,(H,17,18).
What are the key properties of 3-(benzylamino)pyrazine-2,5-dicarbonitrile?
3-(benzylamino)pyrazine-2,5-dicarbonitrile has a molecular weight of 235.25 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)pyrazine-2,5-dicarbonitrile is sourced from PubChem (CID 71533541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).