2-(5-phenyl-1H-pyrrol-2-yl)ethene-1,1,2-tricarbonitrile

C15H8N4 — CID 1078668

IUPAC2-(5-phenyl-1H-pyrrol-2-yl)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C15H8N4/c16-8-12(9-17)13(10-18)15-7-6-14(19-15)11-4-2-1-3-5-11/h1-7,19H
InChIKeyHJQLLWKDSDSGBV-UHFFFAOYSA-N
MW244.26 g/mol
LogP3.01
Rot. Bonds2

About 2-(5-phenyl-1H-pyrrol-2-yl)ethene-1,1,2-tricarbonitrile

2-(5-phenyl-1H-pyrrol-2-yl)ethene-1,1,2-tricarbonitrile (PubChem CID 1078668) has the molecular formula C15H8N4 and a molecular weight of 244.26 g/mol. Its IUPAC name is 2-(5-phenyl-1H-pyrrol-2-yl)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(5-phenyl-1H-pyrrol-2-yl)ethene-1,1,2-tricarbonitrile
PubChem CID1078668
Molecular FormulaC15H8N4
Molecular Weight244.26 g/mol
Exact Mass244.07
IUPAC Name2-(5-phenyl-1H-pyrrol-2-yl)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C15H8N4/c16-8-12(9-17)13(10-18)15-7-6-14(19-15)11-4-2-1-3-5-11/h1-7,19H
InChIKeyHJQLLWKDSDSGBV-UHFFFAOYSA-N
XLogP3.01
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-phenyl-1H-pyrrol-2-yl)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(5-phenyl-1H-pyrrol-2-yl)ethene-1,1,2-tricarbonitrile (CID 1078668) is 2-(5-phenyl-1H-pyrrol-2-yl)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(5-phenyl-1H-pyrrol-2-yl)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(5-phenyl-1H-pyrrol-2-yl)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)c1ccc(-c2ccccc2)[nH]1.
What is the InChIKey of 2-(5-phenyl-1H-pyrrol-2-yl)ethene-1,1,2-tricarbonitrile?
The InChIKey is HJQLLWKDSDSGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N4/c16-8-12(9-17)13(10-18)15-7-6-14(19-15)11-4-2-1-3-5-11/h1-7,19H.
What are the key properties of 2-(5-phenyl-1H-pyrrol-2-yl)ethene-1,1,2-tricarbonitrile?
2-(5-phenyl-1H-pyrrol-2-yl)ethene-1,1,2-tricarbonitrile has a molecular weight of 244.26 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-phenyl-1H-pyrrol-2-yl)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 1078668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).