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

C7H5Cl2O4- — CID 102514945

IUPAC2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate
SMILESCC1=CC(Cl)(C(Cl)C(=O)[O-])OC1=O
InChIInChI=1S/C7H6Cl2O4/c1-3-2-7(9,13-6(3)12)4(8)5(10)11/h2,4H,1H3,(H,10,11)/p-1
InChIKeyFWNSMLHCALJOPS-UHFFFAOYSA-M
MW224.02 g/mol
LogP-0.22
Rot. Bonds2

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

2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate (PubChem CID 102514945) has the molecular formula C7H5Cl2O4- and a molecular weight of 224.02 g/mol. Its IUPAC name is 2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate.

Molecular Properties

Compound Name2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate
PubChem CID102514945
Molecular FormulaC7H5Cl2O4-
Molecular Weight224.02 g/mol
Exact Mass222.96
IUPAC Name2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate
SMILESCC1=CC(Cl)(C(Cl)C(=O)[O-])OC1=O
InChIInChI=1S/C7H6Cl2O4/c1-3-2-7(9,13-6(3)12)4(8)5(10)11/h2,4H,1H3,(H,10,11)/p-1
InChIKeyFWNSMLHCALJOPS-UHFFFAOYSA-M
XLogP-0.22
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.02
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dichloro-5-oxo-2,5-dihydro-2-furylacetate
CID 21145098
Chloro(5-oxo-2,5-dihydrofuran-2-yl)acetate
CID 74427955
3,5-Dichloro-2-methyl-muconolactone
CID 9543300
2-(2-Chloro-4-methyl-5-oxofuran-2-yl)acetate
CID 102515284
2-Chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetate
CID 102514978
2-(2,4-Dichloro-5-oxofuran-2-yl)propanoate
CID 102515041
2-Chloro-2-(2-chloro-5-oxofuran-2-yl)acetate
CID 102515186
2-chloro-2-(4-chloro-5-oxo-2H-furan-2-yl)acetate
CID 126961214
2-Chloro-4-methyl-muconolactone
CID 25201474
2,5-Dichloro-4-methyl-muconolactone
CID 44123537
2-Chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetic acid
CID 102514946
2-Chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetic acid
CID 102514979

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate?
The IUPAC name of 2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate (CID 102514945) is 2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate.
What is the SMILES notation for 2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate?
The canonical SMILES for 2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate is CC1=CC(Cl)(C(Cl)C(=O)[O-])OC1=O.
What is the InChIKey of 2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate?
The InChIKey is FWNSMLHCALJOPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6Cl2O4/c1-3-2-7(9,13-6(3)12)4(8)5(10)11/h2,4H,1H3,(H,10,11)/p-1.
What are the key properties of 2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate?
2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate has a molecular weight of 224.02 g/mol, XLogP of -0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate is sourced from PubChem (CID 102514945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).