(3E,5E)-hepta-1,3,5-triene-1,1,7,7-tetracarbonitrile

C11H6N4 — CID 14273405

IUPAC(3E,5E)-hepta-1,3,5-triene-1,1,7,7-tetracarbonitrile
SMILESN#CC(C#N)=C/C=C/C=C/C(C#N)C#N
InChIInChI=1S/C11H6N4/c12-6-10(7-13)4-2-1-3-5-11(8-14)9-15/h1-5,10H/b3-1+,4-2+
InChIKeyUKFNRPAEPZWYCG-ZPUQHVIOSA-N
MW194.20 g/mol
LogP1.74
Rot. Bonds3

About (3E,5E)-hepta-1,3,5-triene-1,1,7,7-tetracarbonitrile

(3E,5E)-hepta-1,3,5-triene-1,1,7,7-tetracarbonitrile (PubChem CID 14273405) has the molecular formula C11H6N4 and a molecular weight of 194.20 g/mol. Its IUPAC name is (3E,5E)-hepta-1,3,5-triene-1,1,7,7-tetracarbonitrile.

Molecular Properties

Compound Name(3E,5E)-hepta-1,3,5-triene-1,1,7,7-tetracarbonitrile
PubChem CID14273405
Molecular FormulaC11H6N4
Molecular Weight194.20 g/mol
Exact Mass194.06
IUPAC Name(3E,5E)-hepta-1,3,5-triene-1,1,7,7-tetracarbonitrile
SMILESN#CC(C#N)=C/C=C/C=C/C(C#N)C#N
InChIInChI=1S/C11H6N4/c12-6-10(7-13)4-2-1-3-5-11(8-14)9-15/h1-5,10H/b3-1+,4-2+
InChIKeyUKFNRPAEPZWYCG-ZPUQHVIOSA-N
XLogP1.74
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-hepta-1,3,5-triene-1,1,7,7-tetracarbonitrile?
The IUPAC name of (3E,5E)-hepta-1,3,5-triene-1,1,7,7-tetracarbonitrile (CID 14273405) is (3E,5E)-hepta-1,3,5-triene-1,1,7,7-tetracarbonitrile.
What is the SMILES notation for (3E,5E)-hepta-1,3,5-triene-1,1,7,7-tetracarbonitrile?
The canonical SMILES for (3E,5E)-hepta-1,3,5-triene-1,1,7,7-tetracarbonitrile is N#CC(C#N)=C/C=C/C=C/C(C#N)C#N.
What is the InChIKey of (3E,5E)-hepta-1,3,5-triene-1,1,7,7-tetracarbonitrile?
The InChIKey is UKFNRPAEPZWYCG-ZPUQHVIOSA-N. The full InChI is InChI=1S/C11H6N4/c12-6-10(7-13)4-2-1-3-5-11(8-14)9-15/h1-5,10H/b3-1+,4-2+.
What are the key properties of (3E,5E)-hepta-1,3,5-triene-1,1,7,7-tetracarbonitrile?
(3E,5E)-hepta-1,3,5-triene-1,1,7,7-tetracarbonitrile has a molecular weight of 194.20 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-hepta-1,3,5-triene-1,1,7,7-tetracarbonitrile is sourced from PubChem (CID 14273405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).