acetyl 6-methyl-1,3-dioxo-2-benzofuran-5-carboxylate

C12H8O6 — CID 126659778

IUPACacetyl 6-methyl-1,3-dioxo-2-benzofuran-5-carboxylate
SMILESCC(=O)OC(=O)c1cc2c(cc1C)C(=O)OC2=O
InChIInChI=1S/C12H8O6/c1-5-3-8-9(12(16)18-11(8)15)4-7(5)10(14)17-6(2)13/h3-4H,1-2H3
InChIKeyDGUVNZHYSBWKNU-UHFFFAOYSA-N
MW248.19 g/mol
LogP1.01
Rot. Bonds1

About acetyl 6-methyl-1,3-dioxo-2-benzofuran-5-carboxylate

acetyl 6-methyl-1,3-dioxo-2-benzofuran-5-carboxylate (PubChem CID 126659778) has the molecular formula C12H8O6 and a molecular weight of 248.19 g/mol. Its IUPAC name is acetyl 6-methyl-1,3-dioxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Nameacetyl 6-methyl-1,3-dioxo-2-benzofuran-5-carboxylate
PubChem CID126659778
Molecular FormulaC12H8O6
Molecular Weight248.19 g/mol
Exact Mass248.03
IUPAC Nameacetyl 6-methyl-1,3-dioxo-2-benzofuran-5-carboxylate
SMILESCC(=O)OC(=O)c1cc2c(cc1C)C(=O)OC2=O
InChIInChI=1S/C12H8O6/c1-5-3-8-9(12(16)18-11(8)15)4-7(5)10(14)17-6(2)13/h3-4H,1-2H3
InChIKeyDGUVNZHYSBWKNU-UHFFFAOYSA-N
XLogP1.01
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 acetyl 6-methyl-1,3-dioxo-2-benzofuran-5-carboxylate?
The IUPAC name of acetyl 6-methyl-1,3-dioxo-2-benzofuran-5-carboxylate (CID 126659778) is acetyl 6-methyl-1,3-dioxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for acetyl 6-methyl-1,3-dioxo-2-benzofuran-5-carboxylate?
The canonical SMILES for acetyl 6-methyl-1,3-dioxo-2-benzofuran-5-carboxylate is CC(=O)OC(=O)c1cc2c(cc1C)C(=O)OC2=O.
What is the InChIKey of acetyl 6-methyl-1,3-dioxo-2-benzofuran-5-carboxylate?
The InChIKey is DGUVNZHYSBWKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O6/c1-5-3-8-9(12(16)18-11(8)15)4-7(5)10(14)17-6(2)13/h3-4H,1-2H3.
What are the key properties of acetyl 6-methyl-1,3-dioxo-2-benzofuran-5-carboxylate?
acetyl 6-methyl-1,3-dioxo-2-benzofuran-5-carboxylate has a molecular weight of 248.19 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 6-methyl-1,3-dioxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 126659778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).