2-[3-(dicyanomethylidene)-1H-2-benzofuran-1-yl]propanedinitrile

C14H6N4O — CID 3494567

IUPAC2-[3-(dicyanomethylidene)-1H-2-benzofuran-1-yl]propanedinitrile
SMILESN#CC(C#N)=C1OC(C(C#N)C#N)c2ccccc21
InChIInChI=1S/C14H6N4O/c15-5-9(6-16)13-11-3-1-2-4-12(11)14(19-13)10(7-17)8-18/h1-4,9,13H
InChIKeyXGUWOFSXRLUWND-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.18
Rot. Bonds1

About 2-[3-(dicyanomethylidene)-1H-2-benzofuran-1-yl]propanedinitrile

2-[3-(dicyanomethylidene)-1H-2-benzofuran-1-yl]propanedinitrile (PubChem CID 3494567) has the molecular formula C14H6N4O and a molecular weight of 246.23 g/mol. Its IUPAC name is 2-[3-(dicyanomethylidene)-1H-2-benzofuran-1-yl]propanedinitrile.

Molecular Properties

Compound Name2-[3-(dicyanomethylidene)-1H-2-benzofuran-1-yl]propanedinitrile
PubChem CID3494567
Molecular FormulaC14H6N4O
Molecular Weight246.23 g/mol
Exact Mass246.05
IUPAC Name2-[3-(dicyanomethylidene)-1H-2-benzofuran-1-yl]propanedinitrile
SMILESN#CC(C#N)=C1OC(C(C#N)C#N)c2ccccc21
InChIInChI=1S/C14H6N4O/c15-5-9(6-16)13-11-3-1-2-4-12(11)14(19-13)10(7-17)8-18/h1-4,9,13H
InChIKeyXGUWOFSXRLUWND-UHFFFAOYSA-N
XLogP2.18
TPSA104.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.18
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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Related Compounds

2-(3-methyl-2,3-dihydroinden-1-ylidene)propanedinitrile
CID 130570318
6H-benzo[c]chromene-6-carbonitrile
CID 3068340
(3R)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131155996
(3S)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131041803
2-[4-(1,3-dioxol-2-yl)-4H-naphthalen-1-ylidene]propanedinitrile
CID 88891373
(3S)-3-propan-2-yl-3H-2-benzofuran-1-one
CID 102418556
(3S)-3-amino-3H-2-benzofuran-1-one
CID 163831945
9,10-dihydrophenanthrene-9,10-dicarbonitrile
CID 13028861
[2-[10-(2-azanidylidene-1-cyanoethenyl)-9,10-dihydrophenanthren-9-yl]-2-cyanoethenylidene]azanide
CID 102121873
2-(1H-inden-1-yl)propanedinitrile
CID 172799922
2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-yl]propanedinitrile
CID 15019785
2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propanedinitrile
CID 13426325

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dicyanomethylidene)-1H-2-benzofuran-1-yl]propanedinitrile?
The IUPAC name of 2-[3-(dicyanomethylidene)-1H-2-benzofuran-1-yl]propanedinitrile (CID 3494567) is 2-[3-(dicyanomethylidene)-1H-2-benzofuran-1-yl]propanedinitrile.
What is the SMILES notation for 2-[3-(dicyanomethylidene)-1H-2-benzofuran-1-yl]propanedinitrile?
The canonical SMILES for 2-[3-(dicyanomethylidene)-1H-2-benzofuran-1-yl]propanedinitrile is N#CC(C#N)=C1OC(C(C#N)C#N)c2ccccc21.
What is the InChIKey of 2-[3-(dicyanomethylidene)-1H-2-benzofuran-1-yl]propanedinitrile?
The InChIKey is XGUWOFSXRLUWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6N4O/c15-5-9(6-16)13-11-3-1-2-4-12(11)14(19-13)10(7-17)8-18/h1-4,9,13H.
What are the key properties of 2-[3-(dicyanomethylidene)-1H-2-benzofuran-1-yl]propanedinitrile?
2-[3-(dicyanomethylidene)-1H-2-benzofuran-1-yl]propanedinitrile has a molecular weight of 246.23 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dicyanomethylidene)-1H-2-benzofuran-1-yl]propanedinitrile is sourced from PubChem (CID 3494567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).