8-iminoocta-1,3,5,7-tetraene-1,1,2,6,7-pentacarbonitrile

C13H4N6 — CID 5236546

IUPAC8-iminoocta-1,3,5,7-tetraene-1,1,2,6,7-pentacarbonitrile
SMILESN#CC(=C=N)C(C#N)=CC=CC(C#N)=C(C#N)C#N
InChIInChI=1S/C13H4N6/c14-4-10(12(6-16)7-17)2-1-3-11(5-15)13(8-18)9-19/h1-3,16H
InChIKeyMZIGWKMQAZHEOF-UHFFFAOYSA-N
MW244.22 g/mol
LogP1.56
Rot. Bonds3

About 8-iminoocta-1,3,5,7-tetraene-1,1,2,6,7-pentacarbonitrile

8-iminoocta-1,3,5,7-tetraene-1,1,2,6,7-pentacarbonitrile (PubChem CID 5236546) has the molecular formula C13H4N6 and a molecular weight of 244.22 g/mol. Its IUPAC name is 8-iminoocta-1,3,5,7-tetraene-1,1,2,6,7-pentacarbonitrile.

Molecular Properties

Compound Name8-iminoocta-1,3,5,7-tetraene-1,1,2,6,7-pentacarbonitrile
PubChem CID5236546
Molecular FormulaC13H4N6
Molecular Weight244.22 g/mol
Exact Mass244.05
IUPAC Name8-iminoocta-1,3,5,7-tetraene-1,1,2,6,7-pentacarbonitrile
SMILESN#CC(=C=N)C(C#N)=CC=CC(C#N)=C(C#N)C#N
InChIInChI=1S/C13H4N6/c14-4-10(12(6-16)7-17)2-1-3-11(5-15)13(8-18)9-19/h1-3,16H
InChIKeyMZIGWKMQAZHEOF-UHFFFAOYSA-N
XLogP1.56
TPSA142.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 8-iminoocta-1,3,5,7-tetraene-1,1,2,6,7-pentacarbonitrile 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 8-iminoocta-1,3,5,7-tetraene-1,1,2,6,7-pentacarbonitrile?
The IUPAC name of 8-iminoocta-1,3,5,7-tetraene-1,1,2,6,7-pentacarbonitrile (CID 5236546) is 8-iminoocta-1,3,5,7-tetraene-1,1,2,6,7-pentacarbonitrile.
What is the SMILES notation for 8-iminoocta-1,3,5,7-tetraene-1,1,2,6,7-pentacarbonitrile?
The canonical SMILES for 8-iminoocta-1,3,5,7-tetraene-1,1,2,6,7-pentacarbonitrile is N#CC(=C=N)C(C#N)=CC=CC(C#N)=C(C#N)C#N.
What is the InChIKey of 8-iminoocta-1,3,5,7-tetraene-1,1,2,6,7-pentacarbonitrile?
The InChIKey is MZIGWKMQAZHEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4N6/c14-4-10(12(6-16)7-17)2-1-3-11(5-15)13(8-18)9-19/h1-3,16H.
What are the key properties of 8-iminoocta-1,3,5,7-tetraene-1,1,2,6,7-pentacarbonitrile?
8-iminoocta-1,3,5,7-tetraene-1,1,2,6,7-pentacarbonitrile has a molecular weight of 244.22 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iminoocta-1,3,5,7-tetraene-1,1,2,6,7-pentacarbonitrile is sourced from PubChem (CID 5236546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).