2-(3,4-dichloro-2-methyl-5-oxofuran-2-yl)acetic acid

C7H6Cl2O4 — CID 10751650

IUPAC2-(3,4-dichloro-2-methyl-5-oxofuran-2-yl)acetic acid
SMILESCC1(CC(=O)O)OC(=O)C(Cl)=C1Cl
InChIInChI=1S/C7H6Cl2O4/c1-7(2-3(10)11)5(9)4(8)6(12)13-7/h2H2,1H3,(H,10,11)
InChIKeyIQGQCYRHKPUGLI-UHFFFAOYSA-N
MW225.03 g/mol
LogP1.47
Rot. Bonds2

About 2-(3,4-dichloro-2-methyl-5-oxofuran-2-yl)acetic acid

2-(3,4-dichloro-2-methyl-5-oxofuran-2-yl)acetic acid (PubChem CID 10751650) has the molecular formula C7H6Cl2O4 and a molecular weight of 225.03 g/mol. Its IUPAC name is 2-(3,4-dichloro-2-methyl-5-oxofuran-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3,4-dichloro-2-methyl-5-oxofuran-2-yl)acetic acid
PubChem CID10751650
Molecular FormulaC7H6Cl2O4
Molecular Weight225.03 g/mol
Exact Mass223.96
IUPAC Name2-(3,4-dichloro-2-methyl-5-oxofuran-2-yl)acetic acid
SMILESCC1(CC(=O)O)OC(=O)C(Cl)=C1Cl
InChIInChI=1S/C7H6Cl2O4/c1-7(2-3(10)11)5(9)4(8)6(12)13-7/h2H2,1H3,(H,10,11)
InChIKeyIQGQCYRHKPUGLI-UHFFFAOYSA-N
XLogP1.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.03
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-Dichloro-5-oxofuran-2-yl)propanoate
CID 102515041
3,5-Dichloro-2-methylmuconolactone
CID 9543301
2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoic acid
CID 11229853
4-Carboxymethyl-2-chloro-4-methylbut-2-en-4-olide
CID 25201475
2,5-Dichloro-4-methyl-muconolactone
CID 44123537
2,4-Dichloro-5-oxo-2,5-dihydro-2-furylacetic acid
CID 440410
2-(2,4-Dichloro-5-oxofuran-2-yl)propanoic acid
CID 102515042
2-(3,4-dichloro-5-oxo-2H-furan-2-yl)acetic acid
CID 11816654
4-Chloro-3-(2-hydroxypropan-2-yl)-5,5-dimethylfuran-2-one
CID 12321051
2-Chloro-2-(4-chloro-2-methyl-5-oxofuran-2-yl)acetic acid
CID 44123538
4-Chloro-2,2,5,5-tetramethylfuran-3-carboxylic acid
CID 81605859
2-(3-Chloro-2-methyl-5-oxofuran-2-yl)acetic acid
CID 100960527

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-2-methyl-5-oxofuran-2-yl)acetic acid?
The IUPAC name of 2-(3,4-dichloro-2-methyl-5-oxofuran-2-yl)acetic acid (CID 10751650) is 2-(3,4-dichloro-2-methyl-5-oxofuran-2-yl)acetic acid.
What is the SMILES notation for 2-(3,4-dichloro-2-methyl-5-oxofuran-2-yl)acetic acid?
The canonical SMILES for 2-(3,4-dichloro-2-methyl-5-oxofuran-2-yl)acetic acid is CC1(CC(=O)O)OC(=O)C(Cl)=C1Cl.
What is the InChIKey of 2-(3,4-dichloro-2-methyl-5-oxofuran-2-yl)acetic acid?
The InChIKey is IQGQCYRHKPUGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2O4/c1-7(2-3(10)11)5(9)4(8)6(12)13-7/h2H2,1H3,(H,10,11).
What are the key properties of 2-(3,4-dichloro-2-methyl-5-oxofuran-2-yl)acetic acid?
2-(3,4-dichloro-2-methyl-5-oxofuran-2-yl)acetic acid has a molecular weight of 225.03 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-2-methyl-5-oxofuran-2-yl)acetic acid is sourced from PubChem (CID 10751650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).