2-[[3-(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile

C14H6N4 — CID 28422

IUPAC2-[[3-(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cccc(C=C(C#N)C#N)c1
InChIInChI=1S/C14H6N4/c15-7-13(8-16)5-11-2-1-3-12(4-11)6-14(9-17)10-18/h1-6H
InChIKeyPFCGCDSJVMFOLS-UHFFFAOYSA-N
MW230.23 g/mol
LogP2.55
Rot. Bonds2

About 2-[[3-(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile

2-[[3-(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile (PubChem CID 28422) has the molecular formula C14H6N4 and a molecular weight of 230.23 g/mol. Its IUPAC name is 2-[[3-(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile
PubChem CID28422
Molecular FormulaC14H6N4
Molecular Weight230.23 g/mol
Exact Mass230.06
IUPAC Name2-[[3-(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cccc(C=C(C#N)C#N)c1
InChIInChI=1S/C14H6N4/c15-7-13(8-16)5-11-2-1-3-12(4-11)6-14(9-17)10-18/h1-6H
InChIKeyPFCGCDSJVMFOLS-UHFFFAOYSA-N
XLogP2.55
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 52.55
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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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile (CID 28422) is 2-[[3-(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile is N#CC(C#N)=Cc1cccc(C=C(C#N)C#N)c1.
What is the InChIKey of 2-[[3-(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile?
The InChIKey is PFCGCDSJVMFOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6N4/c15-7-13(8-16)5-11-2-1-3-12(4-11)6-14(9-17)10-18/h1-6H.
What are the key properties of 2-[[3-(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile?
2-[[3-(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile has a molecular weight of 230.23 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 28422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).