2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetate

C7H6ClO4- — CID 25201980

IUPAC2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetate
SMILESCC1=CC(=O)OC1C(Cl)C(=O)[O-]
InChIInChI=1S/C7H7ClO4/c1-3-2-4(9)12-6(3)5(8)7(10)11/h2,5-6H,1H3,(H,10,11)/p-1
InChIKeyIVAJKOTUSLMXQA-UHFFFAOYSA-M
MW189.57 g/mol
LogP-0.78
Rot. Bonds2

About 2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetate

2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetate (PubChem CID 25201980) has the molecular formula C7H6ClO4- and a molecular weight of 189.57 g/mol. Its IUPAC name is 2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetate.

Molecular Properties

Compound Name2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetate
PubChem CID25201980
Molecular FormulaC7H6ClO4-
Molecular Weight189.57 g/mol
Exact Mass189.00
IUPAC Name2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetate
SMILESCC1=CC(=O)OC1C(Cl)C(=O)[O-]
InChIInChI=1S/C7H7ClO4/c1-3-2-4(9)12-6(3)5(8)7(10)11/h2,5-6H,1H3,(H,10,11)/p-1
InChIKeyIVAJKOTUSLMXQA-UHFFFAOYSA-M
XLogP-0.78
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 ≤ 5-0.78
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

Chloro(5-oxo-2,5-dihydrofuran-2-yl)acetate
CID 74427955
3,5-Dichloro-2-methyl-muconolactone
CID 9543300
2,5-Dichloro-3-methyl-muconolactone
CID 44123591
4-Carboxylatomethyl-3-methylbut-2-en-1,4-olide(1-)
CID 25203332
2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]acetate
CID 122706594
2-chloro-2-(4-chloro-3-methyl-5-oxo-2H-furan-2-yl)acetic acid
CID 44123592
methyl (2E)-5-chloro-2-[[(2R)-5-oxooxolan-2-yl]methylidene]pentanoate
CID 11265116
2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetic acid
CID 25201981
methyl 2-chloro-2-(4-chloro-3-methyl-5-oxo-2H-furan-2-yl)acetate
CID 101988045

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetate?
The IUPAC name of 2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetate (CID 25201980) is 2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetate.
What is the SMILES notation for 2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetate?
The canonical SMILES for 2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetate is CC1=CC(=O)OC1C(Cl)C(=O)[O-].
What is the InChIKey of 2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetate?
The InChIKey is IVAJKOTUSLMXQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7ClO4/c1-3-2-4(9)12-6(3)5(8)7(10)11/h2,5-6H,1H3,(H,10,11)/p-1.
What are the key properties of 2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetate?
2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetate has a molecular weight of 189.57 g/mol, XLogP of -0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetate is sourced from PubChem (CID 25201980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).