2-[4-(dicyanomethyl)phenyl]ethene-1,1,2-tricarbonitrile

C14H5N5 — CID 23423968

IUPAC2-[4-(dicyanomethyl)phenyl]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1
InChIInChI=1S/C14H5N5/c15-5-12(6-16)10-1-3-11(4-2-10)14(9-19)13(7-17)8-18/h1-4,12H
InChIKeyZIYCFZSFBPTCEF-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.14
Rot. Bonds2

About 2-[4-(dicyanomethyl)phenyl]ethene-1,1,2-tricarbonitrile

2-[4-(dicyanomethyl)phenyl]ethene-1,1,2-tricarbonitrile (PubChem CID 23423968) has the molecular formula C14H5N5 and a molecular weight of 243.23 g/mol. Its IUPAC name is 2-[4-(dicyanomethyl)phenyl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(dicyanomethyl)phenyl]ethene-1,1,2-tricarbonitrile
PubChem CID23423968
Molecular FormulaC14H5N5
Molecular Weight243.23 g/mol
Exact Mass243.05
IUPAC Name2-[4-(dicyanomethyl)phenyl]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1
InChIInChI=1S/C14H5N5/c15-5-12(6-16)10-1-3-11(4-2-10)14(9-19)13(7-17)8-18/h1-4,12H
InChIKeyZIYCFZSFBPTCEF-UHFFFAOYSA-N
XLogP2.14
TPSA118.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dicyanomethyl)phenyl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-(dicyanomethyl)phenyl]ethene-1,1,2-tricarbonitrile (CID 23423968) is 2-[4-(dicyanomethyl)phenyl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-(dicyanomethyl)phenyl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-(dicyanomethyl)phenyl]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1.
What is the InChIKey of 2-[4-(dicyanomethyl)phenyl]ethene-1,1,2-tricarbonitrile?
The InChIKey is ZIYCFZSFBPTCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5N5/c15-5-12(6-16)10-1-3-11(4-2-10)14(9-19)13(7-17)8-18/h1-4,12H.
What are the key properties of 2-[4-(dicyanomethyl)phenyl]ethene-1,1,2-tricarbonitrile?
2-[4-(dicyanomethyl)phenyl]ethene-1,1,2-tricarbonitrile has a molecular weight of 243.23 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dicyanomethyl)phenyl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 23423968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).