4-(1-benzofuran-3-yl)-2-oxoimidazolidine-1-carbonitrile

C12H9N3O2 — CID 116980096

IUPAC4-(1-benzofuran-3-yl)-2-oxoimidazolidine-1-carbonitrile
SMILESN#CN1CC(c2coc3ccccc23)NC1=O
InChIInChI=1S/C12H9N3O2/c13-7-15-5-10(14-12(15)16)9-6-17-11-4-2-1-3-8(9)11/h1-4,6,10H,5H2,(H,14,16)
InChIKeyQWFZVIMYTGCZMV-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.98
Rot. Bonds1

About 4-(1-benzofuran-3-yl)-2-oxoimidazolidine-1-carbonitrile

4-(1-benzofuran-3-yl)-2-oxoimidazolidine-1-carbonitrile (PubChem CID 116980096) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-(1-benzofuran-3-yl)-2-oxoimidazolidine-1-carbonitrile.

Molecular Properties

Compound Name4-(1-benzofuran-3-yl)-2-oxoimidazolidine-1-carbonitrile
PubChem CID116980096
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name4-(1-benzofuran-3-yl)-2-oxoimidazolidine-1-carbonitrile
SMILESN#CN1CC(c2coc3ccccc23)NC1=O
InChIInChI=1S/C12H9N3O2/c13-7-15-5-10(14-12(15)16)9-6-17-11-4-2-1-3-8(9)11/h1-4,6,10H,5H2,(H,14,16)
InChIKeyQWFZVIMYTGCZMV-UHFFFAOYSA-N
XLogP1.98
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-3-yl)-2-oxoimidazolidine-1-carbonitrile?
The IUPAC name of 4-(1-benzofuran-3-yl)-2-oxoimidazolidine-1-carbonitrile (CID 116980096) is 4-(1-benzofuran-3-yl)-2-oxoimidazolidine-1-carbonitrile.
What is the SMILES notation for 4-(1-benzofuran-3-yl)-2-oxoimidazolidine-1-carbonitrile?
The canonical SMILES for 4-(1-benzofuran-3-yl)-2-oxoimidazolidine-1-carbonitrile is N#CN1CC(c2coc3ccccc23)NC1=O.
What is the InChIKey of 4-(1-benzofuran-3-yl)-2-oxoimidazolidine-1-carbonitrile?
The InChIKey is QWFZVIMYTGCZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c13-7-15-5-10(14-12(15)16)9-6-17-11-4-2-1-3-8(9)11/h1-4,6,10H,5H2,(H,14,16).
What are the key properties of 4-(1-benzofuran-3-yl)-2-oxoimidazolidine-1-carbonitrile?
4-(1-benzofuran-3-yl)-2-oxoimidazolidine-1-carbonitrile has a molecular weight of 227.22 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-3-yl)-2-oxoimidazolidine-1-carbonitrile is sourced from PubChem (CID 116980096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).