4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl chloride

C9H7ClO3 — CID 21467133

IUPAC4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl chloride
SMILESO=C(Cl)c1coc2c1C(=O)CCC2
InChIInChI=1S/C9H7ClO3/c10-9(12)5-4-13-7-3-1-2-6(11)8(5)7/h4H,1-3H2
InChIKeyZDXQTAKHEPQCIC-UHFFFAOYSA-N
MW198.60 g/mol
LogP2.18
Rot. Bonds1

About 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl chloride

4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl chloride (PubChem CID 21467133) has the molecular formula C9H7ClO3 and a molecular weight of 198.60 g/mol. Its IUPAC name is 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl chloride.

Molecular Properties

Compound Name4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl chloride
PubChem CID21467133
Molecular FormulaC9H7ClO3
Molecular Weight198.60 g/mol
Exact Mass198.01
IUPAC Name4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl chloride
SMILESO=C(Cl)c1coc2c1C(=O)CCC2
InChIInChI=1S/C9H7ClO3/c10-9(12)5-4-13-7-3-1-2-6(11)8(5)7/h4H,1-3H2
InChIKeyZDXQTAKHEPQCIC-UHFFFAOYSA-N
XLogP2.18
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.60
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl chloride?
The IUPAC name of 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl chloride (CID 21467133) is 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl chloride.
What is the SMILES notation for 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl chloride?
The canonical SMILES for 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl chloride is O=C(Cl)c1coc2c1C(=O)CCC2.
What is the InChIKey of 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl chloride?
The InChIKey is ZDXQTAKHEPQCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO3/c10-9(12)5-4-13-7-3-1-2-6(11)8(5)7/h4H,1-3H2.
What are the key properties of 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl chloride?
4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl chloride has a molecular weight of 198.60 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl chloride is sourced from PubChem (CID 21467133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).