2-(pyridin-3-ylmethylidene)propanedinitrile

C9H5N3 — CID 23905

IUPAC2-(pyridin-3-ylmethylidene)propanedinitrile
SMILESN#CC(C#N)=Cc1cccnc1
InChIInChI=1S/C9H5N3/c10-5-9(6-11)4-8-2-1-3-12-7-8/h1-4,7H
InChIKeyJMPHHFYSCUHMAL-UHFFFAOYSA-N
MW155.16 g/mol
LogP1.51
Rot. Bonds1

About 2-(pyridin-3-ylmethylidene)propanedinitrile

2-(pyridin-3-ylmethylidene)propanedinitrile (PubChem CID 23905) has the molecular formula C9H5N3 and a molecular weight of 155.16 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethylidene)propanedinitrile.

Molecular Properties

Compound Name2-(pyridin-3-ylmethylidene)propanedinitrile
PubChem CID23905
Molecular FormulaC9H5N3
Molecular Weight155.16 g/mol
Exact Mass155.05
IUPAC Name2-(pyridin-3-ylmethylidene)propanedinitrile
SMILESN#CC(C#N)=Cc1cccnc1
InChIInChI=1S/C9H5N3/c10-5-9(6-11)4-8-2-1-3-12-7-8/h1-4,7H
InChIKeyJMPHHFYSCUHMAL-UHFFFAOYSA-N
XLogP1.51
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethylidene)propanedinitrile?
The IUPAC name of 2-(pyridin-3-ylmethylidene)propanedinitrile (CID 23905) is 2-(pyridin-3-ylmethylidene)propanedinitrile.
What is the SMILES notation for 2-(pyridin-3-ylmethylidene)propanedinitrile?
The canonical SMILES for 2-(pyridin-3-ylmethylidene)propanedinitrile is N#CC(C#N)=Cc1cccnc1.
What is the InChIKey of 2-(pyridin-3-ylmethylidene)propanedinitrile?
The InChIKey is JMPHHFYSCUHMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3/c10-5-9(6-11)4-8-2-1-3-12-7-8/h1-4,7H.
What are the key properties of 2-(pyridin-3-ylmethylidene)propanedinitrile?
2-(pyridin-3-ylmethylidene)propanedinitrile has a molecular weight of 155.16 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethylidene)propanedinitrile is sourced from PubChem (CID 23905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).