methyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C11H12O4 — CID 936437

IUPACmethyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2c(c1C)C(=O)CCC2
InChIInChI=1S/C11H12O4/c1-6-9-7(12)4-3-5-8(9)15-10(6)11(13)14-2/h3-5H2,1-2H3
InChIKeyBKMDRLUXEMRBNW-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.89
Rot. Bonds1

About methyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate

methyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 936437) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is methyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID936437
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Namemethyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2c(c1C)C(=O)CCC2
InChIInChI=1S/C11H12O4/c1-6-9-7(12)4-3-5-8(9)15-10(6)11(13)14-2/h3-5H2,1-2H3
InChIKeyBKMDRLUXEMRBNW-UHFFFAOYSA-N
XLogP1.89
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 936437) is methyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate is COC(=O)c1oc2c(c1C)C(=O)CCC2.
What is the InChIKey of methyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is BKMDRLUXEMRBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-6-9-7(12)4-3-5-8(9)15-10(6)11(13)14-2/h3-5H2,1-2H3.
What are the key properties of methyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
methyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 208.21 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 936437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).