2-(4-cyanophenyl)ethene-1,1,2-tricarbonitrile

C12H4N4 — CID 121012832

IUPAC2-(4-cyanophenyl)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1ccc(C#N)cc1
InChIInChI=1S/C12H4N4/c13-5-9-1-3-10(4-2-9)12(8-16)11(6-14)7-15/h1-4H
InChIKeyOBVFRNJCETZXDQ-UHFFFAOYSA-N
MW204.19 g/mol
LogP1.88
Rot. Bonds1

About 2-(4-cyanophenyl)ethene-1,1,2-tricarbonitrile

2-(4-cyanophenyl)ethene-1,1,2-tricarbonitrile (PubChem CID 121012832) has the molecular formula C12H4N4 and a molecular weight of 204.19 g/mol. Its IUPAC name is 2-(4-cyanophenyl)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(4-cyanophenyl)ethene-1,1,2-tricarbonitrile
PubChem CID121012832
Molecular FormulaC12H4N4
Molecular Weight204.19 g/mol
Exact Mass204.04
IUPAC Name2-(4-cyanophenyl)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1ccc(C#N)cc1
InChIInChI=1S/C12H4N4/c13-5-9-1-3-10(4-2-9)12(8-16)11(6-14)7-15/h1-4H
InChIKeyOBVFRNJCETZXDQ-UHFFFAOYSA-N
XLogP1.88
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

4-[(E)-1-cyano-2-hydroxyprop-1-enyl]benzonitrile
CID 12869389
2-[4-(dicyanomethyl)phenyl]ethene-1,1,2-tricarbonitrile
CID 23423968
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 139674424
4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile
CID 122403774
4-(1-phenylethenyl)benzonitrile
CID 11977035
4-(1-cyano-2-sulfanylideneethenyl)benzonitrile
CID 102414946
4-[(E)-C-cyano-N-hydroxycarbonimidoyl]benzonitrile
CID 88662999
1-(4-cyanophenyl)ethylideneoxidanium
CID 139244492
4-(1-chloro-2-methylprop-1-enyl)benzonitrile
CID 142971985
4-[(Z)-1-cyano-2-methoxyethenyl]benzonitrile
CID 13444746
4-(3-bromoprop-1-en-2-yl)benzonitrile
CID 130210199

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(4-cyanophenyl)ethene-1,1,2-tricarbonitrile (CID 121012832) is 2-(4-cyanophenyl)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(4-cyanophenyl)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(4-cyanophenyl)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)c1ccc(C#N)cc1.
What is the InChIKey of 2-(4-cyanophenyl)ethene-1,1,2-tricarbonitrile?
The InChIKey is OBVFRNJCETZXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4N4/c13-5-9-1-3-10(4-2-9)12(8-16)11(6-14)7-15/h1-4H.
What are the key properties of 2-(4-cyanophenyl)ethene-1,1,2-tricarbonitrile?
2-(4-cyanophenyl)ethene-1,1,2-tricarbonitrile has a molecular weight of 204.19 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 121012832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).