2,2-dimethyl-3H-benzo[f][1]benzofuran-4,9-dione

C14H12O3 — CID 14841859

IUPAC2,2-dimethyl-3H-benzo[f][1]benzofuran-4,9-dione
SMILESCC1(C)CC2=C(O1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H12O3/c1-14(2)7-10-11(15)8-5-3-4-6-9(8)12(16)13(10)17-14/h3-6H,7H2,1-2H3
InChIKeyMUWYRFXIYYYJTM-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.52
Rot. Bonds

About 2,2-dimethyl-3H-benzo[f][1]benzofuran-4,9-dione

2,2-dimethyl-3H-benzo[f][1]benzofuran-4,9-dione (PubChem CID 14841859) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2,2-dimethyl-3H-benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2,2-dimethyl-3H-benzo[f][1]benzofuran-4,9-dione
PubChem CID14841859
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name2,2-dimethyl-3H-benzo[f][1]benzofuran-4,9-dione
SMILESCC1(C)CC2=C(O1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H12O3/c1-14(2)7-10-11(15)8-5-3-4-6-9(8)12(16)13(10)17-14/h3-6H,7H2,1-2H3
InChIKeyMUWYRFXIYYYJTM-UHFFFAOYSA-N
XLogP2.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,2-dimethyl-3H-benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2,2-dimethyl-3H-benzo[f][1]benzofuran-4,9-dione (CID 14841859) is 2,2-dimethyl-3H-benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2,2-dimethyl-3H-benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2,2-dimethyl-3H-benzo[f][1]benzofuran-4,9-dione is CC1(C)CC2=C(O1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2,2-dimethyl-3H-benzo[f][1]benzofuran-4,9-dione?
The InChIKey is MUWYRFXIYYYJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c1-14(2)7-10-11(15)8-5-3-4-6-9(8)12(16)13(10)17-14/h3-6H,7H2,1-2H3.
What are the key properties of 2,2-dimethyl-3H-benzo[f][1]benzofuran-4,9-dione?
2,2-dimethyl-3H-benzo[f][1]benzofuran-4,9-dione has a molecular weight of 228.25 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3H-benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 14841859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).