2-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile

C15H10N4 — CID 168543709

IUPAC2-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccc(-c2ccncc2)c1
InChIInChI=1S/C15H10N4/c16-9-12(10-17)11-19-15-3-1-2-14(8-15)13-4-6-18-7-5-13/h1-8,11,19H
InChIKeyAUNPBPIIJVPRNJ-UHFFFAOYSA-N
MW246.27 g/mol
LogP3.09
Rot. Bonds3

About 2-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile

2-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile (PubChem CID 168543709) has the molecular formula C15H10N4 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile
PubChem CID168543709
Molecular FormulaC15H10N4
Molecular Weight246.27 g/mol
Exact Mass246.09
IUPAC Name2-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccc(-c2ccncc2)c1
InChIInChI=1S/C15H10N4/c16-9-12(10-17)11-19-15-3-1-2-14(8-15)13-4-6-18-7-5-13/h1-8,11,19H
InChIKeyAUNPBPIIJVPRNJ-UHFFFAOYSA-N
XLogP3.09
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile (CID 168543709) is 2-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile is N#CC(C#N)=CNc1cccc(-c2ccncc2)c1.
What is the InChIKey of 2-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile?
The InChIKey is AUNPBPIIJVPRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4/c16-9-12(10-17)11-19-15-3-1-2-14(8-15)13-4-6-18-7-5-13/h1-8,11,19H.
What are the key properties of 2-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile?
2-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile has a molecular weight of 246.27 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168543709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).