2-methyl-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione

C13H10O3 — CID 11694202

IUPAC2-methyl-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
SMILESCC1CC2=C(O1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C13H10O3/c1-7-6-10-12(15)11(14)8-4-2-3-5-9(8)13(10)16-7/h2-5,7H,6H2,1H3
InChIKeyRVZMPRQOWZEBMU-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.97
Rot. Bonds

About 2-methyl-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione

2-methyl-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione (PubChem CID 11694202) has the molecular formula C13H10O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-methyl-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name2-methyl-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
PubChem CID11694202
Molecular FormulaC13H10O3
Molecular Weight214.22 g/mol
Exact Mass214.06
IUPAC Name2-methyl-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
SMILESCC1CC2=C(O1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C13H10O3/c1-7-6-10-12(15)11(14)8-4-2-3-5-9(8)13(10)16-7/h2-5,7H,6H2,1H3
InChIKeyRVZMPRQOWZEBMU-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 2-methyl-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione (CID 11694202) is 2-methyl-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 2-methyl-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 2-methyl-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione is CC1CC2=C(O1)c1ccccc1C(=O)C2=O.
What is the InChIKey of 2-methyl-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The InChIKey is RVZMPRQOWZEBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3/c1-7-6-10-12(15)11(14)8-4-2-3-5-9(8)13(10)16-7/h2-5,7H,6H2,1H3.
What are the key properties of 2-methyl-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
2-methyl-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione has a molecular weight of 214.22 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 11694202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).