6-methyl-2-oxo-3,4,5,7a-tetrahydro-1-benzofuran-3a-carbonyl chloride

C10H11ClO3 — CID 71439675

IUPAC6-methyl-2-oxo-3,4,5,7a-tetrahydro-1-benzofuran-3a-carbonyl chloride
SMILESCC1=CC2OC(=O)CC2(C(=O)Cl)CC1
InChIInChI=1S/C10H11ClO3/c1-6-2-3-10(9(11)13)5-8(12)14-7(10)4-6/h4,7H,2-3,5H2,1H3
InChIKeyVNUKOLIIIUCNAU-UHFFFAOYSA-N
MW214.65 g/mol
LogP1.79
Rot. Bonds1

About 6-methyl-2-oxo-3,4,5,7a-tetrahydro-1-benzofuran-3a-carbonyl chloride

6-methyl-2-oxo-3,4,5,7a-tetrahydro-1-benzofuran-3a-carbonyl chloride (PubChem CID 71439675) has the molecular formula C10H11ClO3 and a molecular weight of 214.65 g/mol. Its IUPAC name is 6-methyl-2-oxo-3,4,5,7a-tetrahydro-1-benzofuran-3a-carbonyl chloride.

Molecular Properties

Compound Name6-methyl-2-oxo-3,4,5,7a-tetrahydro-1-benzofuran-3a-carbonyl chloride
PubChem CID71439675
Molecular FormulaC10H11ClO3
Molecular Weight214.65 g/mol
Exact Mass214.04
IUPAC Name6-methyl-2-oxo-3,4,5,7a-tetrahydro-1-benzofuran-3a-carbonyl chloride
SMILESCC1=CC2OC(=O)CC2(C(=O)Cl)CC1
InChIInChI=1S/C10H11ClO3/c1-6-2-3-10(9(11)13)5-8(12)14-7(10)4-6/h4,7H,2-3,5H2,1H3
InChIKeyVNUKOLIIIUCNAU-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-3,4,5,7a-tetrahydro-1-benzofuran-3a-carbonyl chloride?
The IUPAC name of 6-methyl-2-oxo-3,4,5,7a-tetrahydro-1-benzofuran-3a-carbonyl chloride (CID 71439675) is 6-methyl-2-oxo-3,4,5,7a-tetrahydro-1-benzofuran-3a-carbonyl chloride.
What is the SMILES notation for 6-methyl-2-oxo-3,4,5,7a-tetrahydro-1-benzofuran-3a-carbonyl chloride?
The canonical SMILES for 6-methyl-2-oxo-3,4,5,7a-tetrahydro-1-benzofuran-3a-carbonyl chloride is CC1=CC2OC(=O)CC2(C(=O)Cl)CC1.
What is the InChIKey of 6-methyl-2-oxo-3,4,5,7a-tetrahydro-1-benzofuran-3a-carbonyl chloride?
The InChIKey is VNUKOLIIIUCNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3/c1-6-2-3-10(9(11)13)5-8(12)14-7(10)4-6/h4,7H,2-3,5H2,1H3.
What are the key properties of 6-methyl-2-oxo-3,4,5,7a-tetrahydro-1-benzofuran-3a-carbonyl chloride?
6-methyl-2-oxo-3,4,5,7a-tetrahydro-1-benzofuran-3a-carbonyl chloride has a molecular weight of 214.65 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-3,4,5,7a-tetrahydro-1-benzofuran-3a-carbonyl chloride is sourced from PubChem (CID 71439675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).