2-chloro-2-(5-oxo-2H-furan-2-yl)acetate

C6H4ClO4- — CID 74427955

IUPAC2-chloro-2-(5-oxo-2H-furan-2-yl)acetate
SMILESO=C1C=CC(C(Cl)C(=O)[O-])O1
InChIInChI=1S/C6H5ClO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-3,5H,(H,9,10)/p-1
InChIKeyKGCZGOVWTWDEQD-UHFFFAOYSA-M
MW175.55 g/mol
LogP-1.17
Rot. Bonds2

About 2-chloro-2-(5-oxo-2H-furan-2-yl)acetate

2-chloro-2-(5-oxo-2H-furan-2-yl)acetate (PubChem CID 74427955) has the molecular formula C6H4ClO4- and a molecular weight of 175.55 g/mol. Its IUPAC name is 2-chloro-2-(5-oxo-2H-furan-2-yl)acetate.

Molecular Properties

Compound Name2-chloro-2-(5-oxo-2H-furan-2-yl)acetate
PubChem CID74427955
Molecular FormulaC6H4ClO4-
Molecular Weight175.55 g/mol
Exact Mass174.98
IUPAC Name2-chloro-2-(5-oxo-2H-furan-2-yl)acetate
SMILESO=C1C=CC(C(Cl)C(=O)[O-])O1
InChIInChI=1S/C6H5ClO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-3,5H,(H,9,10)/p-1
InChIKeyKGCZGOVWTWDEQD-UHFFFAOYSA-M
XLogP-1.17
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.55
LogP ≤ 5-1.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(5-oxo-2H-furan-2-yl)acetate?
The IUPAC name of 2-chloro-2-(5-oxo-2H-furan-2-yl)acetate (CID 74427955) is 2-chloro-2-(5-oxo-2H-furan-2-yl)acetate.
What is the SMILES notation for 2-chloro-2-(5-oxo-2H-furan-2-yl)acetate?
The canonical SMILES for 2-chloro-2-(5-oxo-2H-furan-2-yl)acetate is O=C1C=CC(C(Cl)C(=O)[O-])O1.
What is the InChIKey of 2-chloro-2-(5-oxo-2H-furan-2-yl)acetate?
The InChIKey is KGCZGOVWTWDEQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5ClO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-3,5H,(H,9,10)/p-1.
What are the key properties of 2-chloro-2-(5-oxo-2H-furan-2-yl)acetate?
2-chloro-2-(5-oxo-2H-furan-2-yl)acetate has a molecular weight of 175.55 g/mol, XLogP of -1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(5-oxo-2H-furan-2-yl)acetate is sourced from PubChem (CID 74427955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).