2-acetyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione

C14H10O4 — CID 91971765

IUPAC2-acetyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione
SMILESCC(=O)C1=CC2C(=O)c3ccccc3C(=O)C2O1
InChIInChI=1S/C14H10O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6,10,14H,1H3
InChIKeyOCNSCSUKMXORLW-UHFFFAOYSA-N
MW242.23 g/mol
LogP1.55
Rot. Bonds1

About 2-acetyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione

2-acetyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione (PubChem CID 91971765) has the molecular formula C14H10O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-acetyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-acetyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione
PubChem CID91971765
Molecular FormulaC14H10O4
Molecular Weight242.23 g/mol
Exact Mass242.06
IUPAC Name2-acetyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione
SMILESCC(=O)C1=CC2C(=O)c3ccccc3C(=O)C2O1
InChIInChI=1S/C14H10O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6,10,14H,1H3
InChIKeyOCNSCSUKMXORLW-UHFFFAOYSA-N
XLogP1.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-acetyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione (CID 91971765) is 2-acetyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-acetyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-acetyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione is CC(=O)C1=CC2C(=O)c3ccccc3C(=O)C2O1.
What is the InChIKey of 2-acetyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione?
The InChIKey is OCNSCSUKMXORLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6,10,14H,1H3.
What are the key properties of 2-acetyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione?
2-acetyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione has a molecular weight of 242.23 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 91971765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).