2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate

C7H6ClO4- — CID 102515284

IUPAC2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate
SMILESCC1=CC(Cl)(CC(=O)[O-])OC1=O
InChIInChI=1S/C7H7ClO4/c1-4-2-7(8,3-5(9)10)12-6(4)11/h2H,3H2,1H3,(H,9,10)/p-1
InChIKeyWCAGDVBWQCDCAR-UHFFFAOYSA-M
MW189.57 g/mol
LogP-0.44
Rot. Bonds2

About 2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate

2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate (PubChem CID 102515284) has the molecular formula C7H6ClO4- and a molecular weight of 189.57 g/mol. Its IUPAC name is 2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate.

Molecular Properties

Compound Name2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate
PubChem CID102515284
Molecular FormulaC7H6ClO4-
Molecular Weight189.57 g/mol
Exact Mass189.00
IUPAC Name2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate
SMILESCC1=CC(Cl)(CC(=O)[O-])OC1=O
InChIInChI=1S/C7H7ClO4/c1-4-2-7(8,3-5(9)10)12-6(4)11/h2H,3H2,1H3,(H,9,10)/p-1
InChIKeyWCAGDVBWQCDCAR-UHFFFAOYSA-M
XLogP-0.44
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.57
LogP ≤ 5-0.44
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-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate?
The IUPAC name of 2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate (CID 102515284) is 2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate.
What is the SMILES notation for 2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate?
The canonical SMILES for 2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate is CC1=CC(Cl)(CC(=O)[O-])OC1=O.
What is the InChIKey of 2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate?
The InChIKey is WCAGDVBWQCDCAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7ClO4/c1-4-2-7(8,3-5(9)10)12-6(4)11/h2H,3H2,1H3,(H,9,10)/p-1.
What are the key properties of 2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate?
2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate has a molecular weight of 189.57 g/mol, XLogP of -0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate is sourced from PubChem (CID 102515284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).