2-[(pyridin-3-ylamino)methylidene]propanedinitrile

C9H6N4 — CID 2485743

IUPAC2-[(pyridin-3-ylamino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccnc1
InChIInChI=1S/C9H6N4/c10-4-8(5-11)6-13-9-2-1-3-12-7-9/h1-3,6-7,13H
InChIKeyBBGXNSAUVNOZEC-UHFFFAOYSA-N
MW170.17 g/mol
LogP1.42
Rot. Bonds2

About 2-[(pyridin-3-ylamino)methylidene]propanedinitrile

2-[(pyridin-3-ylamino)methylidene]propanedinitrile (PubChem CID 2485743) has the molecular formula C9H6N4 and a molecular weight of 170.17 g/mol. Its IUPAC name is 2-[(pyridin-3-ylamino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(pyridin-3-ylamino)methylidene]propanedinitrile
PubChem CID2485743
Molecular FormulaC9H6N4
Molecular Weight170.17 g/mol
Exact Mass170.06
IUPAC Name2-[(pyridin-3-ylamino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccnc1
InChIInChI=1S/C9H6N4/c10-4-8(5-11)6-13-9-2-1-3-12-7-9/h1-3,6-7,13H
InChIKeyBBGXNSAUVNOZEC-UHFFFAOYSA-N
XLogP1.42
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(pyridin-3-ylamino)methylidene]propanedinitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(pyridin-3-ylamino)methylidene]propanedinitrile?
The IUPAC name of 2-[(pyridin-3-ylamino)methylidene]propanedinitrile (CID 2485743) is 2-[(pyridin-3-ylamino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(pyridin-3-ylamino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(pyridin-3-ylamino)methylidene]propanedinitrile is N#CC(C#N)=CNc1cccnc1.
What is the InChIKey of 2-[(pyridin-3-ylamino)methylidene]propanedinitrile?
The InChIKey is BBGXNSAUVNOZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4/c10-4-8(5-11)6-13-9-2-1-3-12-7-9/h1-3,6-7,13H.
What are the key properties of 2-[(pyridin-3-ylamino)methylidene]propanedinitrile?
2-[(pyridin-3-ylamino)methylidene]propanedinitrile has a molecular weight of 170.17 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pyridin-3-ylamino)methylidene]propanedinitrile is sourced from PubChem (CID 2485743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).