2-(3-ethyl-1,2,4-oxadiazol-5-yl)benzo[f][1]benzofuran-4,9-dione

C16H10N2O4 — CID 66561017

IUPAC2-(3-ethyl-1,2,4-oxadiazol-5-yl)benzo[f][1]benzofuran-4,9-dione
SMILESCCc1noc(-c2cc3c(o2)C(=O)c2ccccc2C3=O)n1
InChIInChI=1S/C16H10N2O4/c1-2-12-17-16(22-18-12)11-7-10-13(19)8-5-3-4-6-9(8)14(20)15(10)21-11/h3-7H,2H2,1H3
InChIKeyQTTBVKDJGZXCAD-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.67
Rot. Bonds2

About 2-(3-ethyl-1,2,4-oxadiazol-5-yl)benzo[f][1]benzofuran-4,9-dione

2-(3-ethyl-1,2,4-oxadiazol-5-yl)benzo[f][1]benzofuran-4,9-dione (PubChem CID 66561017) has the molecular formula C16H10N2O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-(3-ethyl-1,2,4-oxadiazol-5-yl)benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-(3-ethyl-1,2,4-oxadiazol-5-yl)benzo[f][1]benzofuran-4,9-dione
PubChem CID66561017
Molecular FormulaC16H10N2O4
Molecular Weight294.27 g/mol
Exact Mass294.06
IUPAC Name2-(3-ethyl-1,2,4-oxadiazol-5-yl)benzo[f][1]benzofuran-4,9-dione
SMILESCCc1noc(-c2cc3c(o2)C(=O)c2ccccc2C3=O)n1
InChIInChI=1S/C16H10N2O4/c1-2-12-17-16(22-18-12)11-7-10-13(19)8-5-3-4-6-9(8)14(20)15(10)21-11/h3-7H,2H2,1H3
InChIKeyQTTBVKDJGZXCAD-UHFFFAOYSA-N
XLogP2.67
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1,2,4-oxadiazol-5-yl)benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-(3-ethyl-1,2,4-oxadiazol-5-yl)benzo[f][1]benzofuran-4,9-dione (CID 66561017) is 2-(3-ethyl-1,2,4-oxadiazol-5-yl)benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-(3-ethyl-1,2,4-oxadiazol-5-yl)benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-(3-ethyl-1,2,4-oxadiazol-5-yl)benzo[f][1]benzofuran-4,9-dione is CCc1noc(-c2cc3c(o2)C(=O)c2ccccc2C3=O)n1.
What is the InChIKey of 2-(3-ethyl-1,2,4-oxadiazol-5-yl)benzo[f][1]benzofuran-4,9-dione?
The InChIKey is QTTBVKDJGZXCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O4/c1-2-12-17-16(22-18-12)11-7-10-13(19)8-5-3-4-6-9(8)14(20)15(10)21-11/h3-7H,2H2,1H3.
What are the key properties of 2-(3-ethyl-1,2,4-oxadiazol-5-yl)benzo[f][1]benzofuran-4,9-dione?
2-(3-ethyl-1,2,4-oxadiazol-5-yl)benzo[f][1]benzofuran-4,9-dione has a molecular weight of 294.27 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1,2,4-oxadiazol-5-yl)benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 66561017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).