2-pyrrol-2-ylidenepropanedinitrile

C7H3N3 — CID 87917113

IUPAC2-pyrrol-2-ylidenepropanedinitrile
SMILESN#CC(C#N)=C1C=CC=N1
InChIInChI=1S/C7H3N3/c8-4-6(5-9)7-2-1-3-10-7/h1-3H
InChIKeyRHZXFHIODAUYBD-UHFFFAOYSA-N
MW129.12 g/mol
LogP0.93
Rot. Bonds

About 2-pyrrol-2-ylidenepropanedinitrile

2-pyrrol-2-ylidenepropanedinitrile (PubChem CID 87917113) has the molecular formula C7H3N3 and a molecular weight of 129.12 g/mol. Its IUPAC name is 2-pyrrol-2-ylidenepropanedinitrile.

Molecular Properties

Compound Name2-pyrrol-2-ylidenepropanedinitrile
PubChem CID87917113
Molecular FormulaC7H3N3
Molecular Weight129.12 g/mol
Exact Mass129.03
IUPAC Name2-pyrrol-2-ylidenepropanedinitrile
SMILESN#CC(C#N)=C1C=CC=N1
InChIInChI=1S/C7H3N3/c8-4-6(5-9)7-2-1-3-10-7/h1-3H
InChIKeyRHZXFHIODAUYBD-UHFFFAOYSA-N
XLogP0.93
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.12
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-pyrrol-2-ylidenepropanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pyrrol-2-ylidenemethylideneazanide
CID 102198438
2-Pyrrol-2-ylideneacetonitrile
CID 57084954
2-Methylidenepyrrole;oxalonitrile
CID 174901329

Frequently Asked Questions

What is the IUPAC name of 2-pyrrol-2-ylidenepropanedinitrile?
The IUPAC name of 2-pyrrol-2-ylidenepropanedinitrile (CID 87917113) is 2-pyrrol-2-ylidenepropanedinitrile.
What is the SMILES notation for 2-pyrrol-2-ylidenepropanedinitrile?
The canonical SMILES for 2-pyrrol-2-ylidenepropanedinitrile is N#CC(C#N)=C1C=CC=N1.
What is the InChIKey of 2-pyrrol-2-ylidenepropanedinitrile?
The InChIKey is RHZXFHIODAUYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3/c8-4-6(5-9)7-2-1-3-10-7/h1-3H.
What are the key properties of 2-pyrrol-2-ylidenepropanedinitrile?
2-pyrrol-2-ylidenepropanedinitrile has a molecular weight of 129.12 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrol-2-ylidenepropanedinitrile is sourced from PubChem (CID 87917113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).