2-(1-benzofuran-4-ylamino)ethene-1,1,2-tricarbonitrile

C13H6N4O — CID 168609922

IUPAC2-(1-benzofuran-4-ylamino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cccc2occc12
InChIInChI=1S/C13H6N4O/c14-6-9(7-15)12(8-16)17-11-2-1-3-13-10(11)4-5-18-13/h1-5,17H
InChIKeyONKYJCSZBSPTKK-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.67
Rot. Bonds2

About 2-(1-benzofuran-4-ylamino)ethene-1,1,2-tricarbonitrile

2-(1-benzofuran-4-ylamino)ethene-1,1,2-tricarbonitrile (PubChem CID 168609922) has the molecular formula C13H6N4O and a molecular weight of 234.22 g/mol. Its IUPAC name is 2-(1-benzofuran-4-ylamino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(1-benzofuran-4-ylamino)ethene-1,1,2-tricarbonitrile
PubChem CID168609922
Molecular FormulaC13H6N4O
Molecular Weight234.22 g/mol
Exact Mass234.05
IUPAC Name2-(1-benzofuran-4-ylamino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cccc2occc12
InChIInChI=1S/C13H6N4O/c14-6-9(7-15)12(8-16)17-11-2-1-3-13-10(11)4-5-18-13/h1-5,17H
InChIKeyONKYJCSZBSPTKK-UHFFFAOYSA-N
XLogP2.67
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methyl-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile
CID 168607866
2-(2,6-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 13198991
(1Z)-2-amino-N-(1-benzofuran-4-ylamino)-2-iminoethanimidoyl cyanide
CID 172979480
2-[2-(1,3-benzoxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610199
2-(2-phenylanilino)ethene-1,1,2-tricarbonitrile
CID 168606413
2-(1-benzofuran-4-yl)but-2-enedinitrile
CID 68793193
2-[3-fluoro-2-(2-methylpropoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168608588
2-[(2-methylquinolin-8-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168606154
2-iodo-3-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168609903
2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168600567
2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610866
2-[2,3-bis(prop-2-enyl)anilino]ethene-1,1,2-tricarbonitrile
CID 19972270

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-4-ylamino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(1-benzofuran-4-ylamino)ethene-1,1,2-tricarbonitrile (CID 168609922) is 2-(1-benzofuran-4-ylamino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(1-benzofuran-4-ylamino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(1-benzofuran-4-ylamino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cccc2occc12.
What is the InChIKey of 2-(1-benzofuran-4-ylamino)ethene-1,1,2-tricarbonitrile?
The InChIKey is ONKYJCSZBSPTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6N4O/c14-6-9(7-15)12(8-16)17-11-2-1-3-13-10(11)4-5-18-13/h1-5,17H.
What are the key properties of 2-(1-benzofuran-4-ylamino)ethene-1,1,2-tricarbonitrile?
2-(1-benzofuran-4-ylamino)ethene-1,1,2-tricarbonitrile has a molecular weight of 234.22 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-4-ylamino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).