3-[(3-chlorophenyl)methylamino]pyrazine-2,5-dicarbonitrile

C13H8ClN5 — CID 71540606

IUPAC3-[(3-chlorophenyl)methylamino]pyrazine-2,5-dicarbonitrile
SMILESN#Cc1cnc(C#N)c(NCc2cccc(Cl)c2)n1
InChIInChI=1S/C13H8ClN5/c14-10-3-1-2-9(4-10)7-18-13-12(6-16)17-8-11(5-15)19-13/h1-4,8H,7H2,(H,18,19)
InChIKeyIUBYQPBQKFCBQN-UHFFFAOYSA-N
MW269.70 g/mol
LogP2.49
Rot. Bonds3

About 3-[(3-chlorophenyl)methylamino]pyrazine-2,5-dicarbonitrile

3-[(3-chlorophenyl)methylamino]pyrazine-2,5-dicarbonitrile (PubChem CID 71540606) has the molecular formula C13H8ClN5 and a molecular weight of 269.70 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylamino]pyrazine-2,5-dicarbonitrile.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylamino]pyrazine-2,5-dicarbonitrile
PubChem CID71540606
Molecular FormulaC13H8ClN5
Molecular Weight269.70 g/mol
Exact Mass269.05
IUPAC Name3-[(3-chlorophenyl)methylamino]pyrazine-2,5-dicarbonitrile
SMILESN#Cc1cnc(C#N)c(NCc2cccc(Cl)c2)n1
InChIInChI=1S/C13H8ClN5/c14-10-3-1-2-9(4-10)7-18-13-12(6-16)17-8-11(5-15)19-13/h1-4,8H,7H2,(H,18,19)
InChIKeyIUBYQPBQKFCBQN-UHFFFAOYSA-N
XLogP2.49
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylamino]pyrazine-2,5-dicarbonitrile?
The IUPAC name of 3-[(3-chlorophenyl)methylamino]pyrazine-2,5-dicarbonitrile (CID 71540606) is 3-[(3-chlorophenyl)methylamino]pyrazine-2,5-dicarbonitrile.
What is the SMILES notation for 3-[(3-chlorophenyl)methylamino]pyrazine-2,5-dicarbonitrile?
The canonical SMILES for 3-[(3-chlorophenyl)methylamino]pyrazine-2,5-dicarbonitrile is N#Cc1cnc(C#N)c(NCc2cccc(Cl)c2)n1.
What is the InChIKey of 3-[(3-chlorophenyl)methylamino]pyrazine-2,5-dicarbonitrile?
The InChIKey is IUBYQPBQKFCBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN5/c14-10-3-1-2-9(4-10)7-18-13-12(6-16)17-8-11(5-15)19-13/h1-4,8H,7H2,(H,18,19).
What are the key properties of 3-[(3-chlorophenyl)methylamino]pyrazine-2,5-dicarbonitrile?
3-[(3-chlorophenyl)methylamino]pyrazine-2,5-dicarbonitrile has a molecular weight of 269.70 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylamino]pyrazine-2,5-dicarbonitrile is sourced from PubChem (CID 71540606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).