5-imidazol-1-yl-2-benzofuran-1,3-dione

C11H6N2O3 — CID 174269134

IUPAC5-imidazol-1-yl-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-n3ccnc3)ccc21
InChIInChI=1S/C11H6N2O3/c14-10-8-2-1-7(13-4-3-12-6-13)5-9(8)11(15)16-10/h1-6H
InChIKeyYITSSWCZDRLXCI-UHFFFAOYSA-N
MW214.18 g/mol
LogP1.18
Rot. Bonds1

About 5-imidazol-1-yl-2-benzofuran-1,3-dione

5-imidazol-1-yl-2-benzofuran-1,3-dione (PubChem CID 174269134) has the molecular formula C11H6N2O3 and a molecular weight of 214.18 g/mol. Its IUPAC name is 5-imidazol-1-yl-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-imidazol-1-yl-2-benzofuran-1,3-dione
PubChem CID174269134
Molecular FormulaC11H6N2O3
Molecular Weight214.18 g/mol
Exact Mass214.04
IUPAC Name5-imidazol-1-yl-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-n3ccnc3)ccc21
InChIInChI=1S/C11H6N2O3/c14-10-8-2-1-7(13-4-3-12-6-13)5-9(8)11(15)16-10/h1-6H
InChIKeyYITSSWCZDRLXCI-UHFFFAOYSA-N
XLogP1.18
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-imidazol-1-yl-2-benzofuran-1,3-dione?
The IUPAC name of 5-imidazol-1-yl-2-benzofuran-1,3-dione (CID 174269134) is 5-imidazol-1-yl-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-imidazol-1-yl-2-benzofuran-1,3-dione?
The canonical SMILES for 5-imidazol-1-yl-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(-n3ccnc3)ccc21.
What is the InChIKey of 5-imidazol-1-yl-2-benzofuran-1,3-dione?
The InChIKey is YITSSWCZDRLXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O3/c14-10-8-2-1-7(13-4-3-12-6-13)5-9(8)11(15)16-10/h1-6H.
What are the key properties of 5-imidazol-1-yl-2-benzofuran-1,3-dione?
5-imidazol-1-yl-2-benzofuran-1,3-dione has a molecular weight of 214.18 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imidazol-1-yl-2-benzofuran-1,3-dione is sourced from PubChem (CID 174269134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).