2-(pyridin-1-ium-1-ylmethylidene)propanedinitrile

C9H6N3+ — CID 100987051

IUPAC2-(pyridin-1-ium-1-ylmethylidene)propanedinitrile
SMILESN#CC(C#N)=C[n+]1ccccc1
InChIInChI=1S/C9H6N3/c10-6-9(7-11)8-12-4-2-1-3-5-12/h1-5,8H/q+1
InChIKeyRCSXKEBUHYWXCQ-UHFFFAOYSA-N
MW156.17 g/mol
LogP0.86
Rot. Bonds1

About 2-(pyridin-1-ium-1-ylmethylidene)propanedinitrile

2-(pyridin-1-ium-1-ylmethylidene)propanedinitrile (PubChem CID 100987051) has the molecular formula C9H6N3+ and a molecular weight of 156.17 g/mol. Its IUPAC name is 2-(pyridin-1-ium-1-ylmethylidene)propanedinitrile.

Molecular Properties

Compound Name2-(pyridin-1-ium-1-ylmethylidene)propanedinitrile
PubChem CID100987051
Molecular FormulaC9H6N3+
Molecular Weight156.17 g/mol
Exact Mass156.06
IUPAC Name2-(pyridin-1-ium-1-ylmethylidene)propanedinitrile
SMILESN#CC(C#N)=C[n+]1ccccc1
InChIInChI=1S/C9H6N3/c10-6-9(7-11)8-12-4-2-1-3-5-12/h1-5,8H/q+1
InChIKeyRCSXKEBUHYWXCQ-UHFFFAOYSA-N
XLogP0.86
TPSA51.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.17
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-1-ium-1-ylmethylidene)propanedinitrile?
The IUPAC name of 2-(pyridin-1-ium-1-ylmethylidene)propanedinitrile (CID 100987051) is 2-(pyridin-1-ium-1-ylmethylidene)propanedinitrile.
What is the SMILES notation for 2-(pyridin-1-ium-1-ylmethylidene)propanedinitrile?
The canonical SMILES for 2-(pyridin-1-ium-1-ylmethylidene)propanedinitrile is N#CC(C#N)=C[n+]1ccccc1.
What is the InChIKey of 2-(pyridin-1-ium-1-ylmethylidene)propanedinitrile?
The InChIKey is RCSXKEBUHYWXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N3/c10-6-9(7-11)8-12-4-2-1-3-5-12/h1-5,8H/q+1.
What are the key properties of 2-(pyridin-1-ium-1-ylmethylidene)propanedinitrile?
2-(pyridin-1-ium-1-ylmethylidene)propanedinitrile has a molecular weight of 156.17 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-1-ium-1-ylmethylidene)propanedinitrile is sourced from PubChem (CID 100987051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).