2-(1-benzofuran-4-yl)but-2-enedinitrile

C12H6N2O — CID 68793193

IUPAC2-(1-benzofuran-4-yl)but-2-enedinitrile
SMILESN#CC=C(C#N)c1cccc2occc12
InChIInChI=1S/C12H6N2O/c13-6-4-9(8-14)10-2-1-3-12-11(10)5-7-15-12/h1-5,7H
InChIKeyQZJGOVCCEGVWDZ-UHFFFAOYSA-N
MW194.19 g/mol
LogP2.86
Rot. Bonds1

About 2-(1-benzofuran-4-yl)but-2-enedinitrile

2-(1-benzofuran-4-yl)but-2-enedinitrile (PubChem CID 68793193) has the molecular formula C12H6N2O and a molecular weight of 194.19 g/mol. Its IUPAC name is 2-(1-benzofuran-4-yl)but-2-enedinitrile.

Molecular Properties

Compound Name2-(1-benzofuran-4-yl)but-2-enedinitrile
PubChem CID68793193
Molecular FormulaC12H6N2O
Molecular Weight194.19 g/mol
Exact Mass194.05
IUPAC Name2-(1-benzofuran-4-yl)but-2-enedinitrile
SMILESN#CC=C(C#N)c1cccc2occc12
InChIInChI=1S/C12H6N2O/c13-6-4-9(8-14)10-2-1-3-12-11(10)5-7-15-12/h1-5,7H
InChIKeyQZJGOVCCEGVWDZ-UHFFFAOYSA-N
XLogP2.86
TPSA60.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 52.86
H-Bond Donors ≤ 50
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-(1-benzofuran-4-yl)but-2-enedinitrile?
The IUPAC name of 2-(1-benzofuran-4-yl)but-2-enedinitrile (CID 68793193) is 2-(1-benzofuran-4-yl)but-2-enedinitrile.
What is the SMILES notation for 2-(1-benzofuran-4-yl)but-2-enedinitrile?
The canonical SMILES for 2-(1-benzofuran-4-yl)but-2-enedinitrile is N#CC=C(C#N)c1cccc2occc12.
What is the InChIKey of 2-(1-benzofuran-4-yl)but-2-enedinitrile?
The InChIKey is QZJGOVCCEGVWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2O/c13-6-4-9(8-14)10-2-1-3-12-11(10)5-7-15-12/h1-5,7H.
What are the key properties of 2-(1-benzofuran-4-yl)but-2-enedinitrile?
2-(1-benzofuran-4-yl)but-2-enedinitrile has a molecular weight of 194.19 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-4-yl)but-2-enedinitrile is sourced from PubChem (CID 68793193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).