2-(1H-pyrrol-2-ylmethylidene)propanedinitrile

C8H5N3 — CID 2795373

IUPAC2-(1H-pyrrol-2-ylmethylidene)propanedinitrile
SMILESN#CC(C#N)=Cc1ccc[nH]1
InChIInChI=1S/C8H5N3/c9-5-7(6-10)4-8-2-1-3-11-8/h1-4,11H
InChIKeyTYUOTJYAWYXOSN-UHFFFAOYSA-N
MW143.15 g/mol
LogP1.45
Rot. Bonds1

About 2-(1H-pyrrol-2-ylmethylidene)propanedinitrile

2-(1H-pyrrol-2-ylmethylidene)propanedinitrile (PubChem CID 2795373) has the molecular formula C8H5N3 and a molecular weight of 143.15 g/mol. Its IUPAC name is 2-(1H-pyrrol-2-ylmethylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1H-pyrrol-2-ylmethylidene)propanedinitrile
PubChem CID2795373
Molecular FormulaC8H5N3
Molecular Weight143.15 g/mol
Exact Mass143.05
IUPAC Name2-(1H-pyrrol-2-ylmethylidene)propanedinitrile
SMILESN#CC(C#N)=Cc1ccc[nH]1
InChIInChI=1S/C8H5N3/c9-5-7(6-10)4-8-2-1-3-11-8/h1-4,11H
InChIKeyTYUOTJYAWYXOSN-UHFFFAOYSA-N
XLogP1.45
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.15
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1H-pyrrol-2-ylmethylidene)propanedinitrile?
The IUPAC name of 2-(1H-pyrrol-2-ylmethylidene)propanedinitrile (CID 2795373) is 2-(1H-pyrrol-2-ylmethylidene)propanedinitrile.
What is the SMILES notation for 2-(1H-pyrrol-2-ylmethylidene)propanedinitrile?
The canonical SMILES for 2-(1H-pyrrol-2-ylmethylidene)propanedinitrile is N#CC(C#N)=Cc1ccc[nH]1.
What is the InChIKey of 2-(1H-pyrrol-2-ylmethylidene)propanedinitrile?
The InChIKey is TYUOTJYAWYXOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3/c9-5-7(6-10)4-8-2-1-3-11-8/h1-4,11H.
What are the key properties of 2-(1H-pyrrol-2-ylmethylidene)propanedinitrile?
2-(1H-pyrrol-2-ylmethylidene)propanedinitrile has a molecular weight of 143.15 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrrol-2-ylmethylidene)propanedinitrile is sourced from PubChem (CID 2795373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).