2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-yl]propanedinitrile

C12H6N4 — CID 15019785

IUPAC2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-yl]propanedinitrile
SMILESN#CC(C#N)=C1C=CC(C(C#N)C#N)C=C1
InChIInChI=1S/C12H6N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4,9,11H
InChIKeyDFVYJRHJPGLELU-UHFFFAOYSA-N
MW206.21 g/mol
LogP1.74
Rot. Bonds1

About 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-yl]propanedinitrile

2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-yl]propanedinitrile (PubChem CID 15019785) has the molecular formula C12H6N4 and a molecular weight of 206.21 g/mol. Its IUPAC name is 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-yl]propanedinitrile.

Molecular Properties

Compound Name2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-yl]propanedinitrile
PubChem CID15019785
Molecular FormulaC12H6N4
Molecular Weight206.21 g/mol
Exact Mass206.06
IUPAC Name2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-yl]propanedinitrile
SMILESN#CC(C#N)=C1C=CC(C(C#N)C#N)C=C1
InChIInChI=1S/C12H6N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4,9,11H
InChIKeyDFVYJRHJPGLELU-UHFFFAOYSA-N
XLogP1.74
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 51.74
H-Bond Donors ≤ 50
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-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-yl]propanedinitrile?
The IUPAC name of 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-yl]propanedinitrile (CID 15019785) is 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-yl]propanedinitrile.
What is the SMILES notation for 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-yl]propanedinitrile?
The canonical SMILES for 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-yl]propanedinitrile is N#CC(C#N)=C1C=CC(C(C#N)C#N)C=C1.
What is the InChIKey of 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-yl]propanedinitrile?
The InChIKey is DFVYJRHJPGLELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4,9,11H.
What are the key properties of 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-yl]propanedinitrile?
2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-yl]propanedinitrile has a molecular weight of 206.21 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-yl]propanedinitrile is sourced from PubChem (CID 15019785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).