2-(2,4-dichloro-5-oxofuran-2-yl)propanoic acid

C7H6Cl2O4 — CID 102515042

IUPAC2-(2,4-dichloro-5-oxofuran-2-yl)propanoic acid
SMILESCC(C(=O)O)C1(Cl)C=C(Cl)C(=O)O1
InChIInChI=1S/C7H6Cl2O4/c1-3(5(10)11)7(9)2-4(8)6(12)13-7/h2-3H,1H3,(H,10,11)
InChIKeyBPZDQHNUFMZFMW-UHFFFAOYSA-N
MW225.03 g/mol
LogP1.32
Rot. Bonds2

About 2-(2,4-dichloro-5-oxofuran-2-yl)propanoic acid

2-(2,4-dichloro-5-oxofuran-2-yl)propanoic acid (PubChem CID 102515042) has the molecular formula C7H6Cl2O4 and a molecular weight of 225.03 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-oxofuran-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(2,4-dichloro-5-oxofuran-2-yl)propanoic acid
PubChem CID102515042
Molecular FormulaC7H6Cl2O4
Molecular Weight225.03 g/mol
Exact Mass223.96
IUPAC Name2-(2,4-dichloro-5-oxofuran-2-yl)propanoic acid
SMILESCC(C(=O)O)C1(Cl)C=C(Cl)C(=O)O1
InChIInChI=1S/C7H6Cl2O4/c1-3(5(10)11)7(9)2-4(8)6(12)13-7/h2-3H,1H3,(H,10,11)
InChIKeyBPZDQHNUFMZFMW-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
(R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid
CID 25244291
2-(2,4-Dichloro-5-oxofuran-2-yl)propanoate
CID 102515041
2-Chloromuconolactone
CID 3018678
2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoic acid
CID 11229853
2-Chloro-4-methyl-muconolactone
CID 25201474
4-Carboxymethyl-2-chloro-4-methylbut-2-en-4-olide
CID 25201475
2,5-Dichloro-4-methyl-muconolactone
CID 44123537
(2-Chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid
CID 35
2,4-Dichloro-5-oxo-2,5-dihydro-2-furylacetic acid
CID 440410
2-[(2R)-4-chloro-2-fluoro-5-oxofuran-2-yl]acetic acid
CID 44123354
2-(4-Chloro-2-fluoro-5-oxofuran-2-yl)acetic acid
CID 74926704

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-oxofuran-2-yl)propanoic acid?
The IUPAC name of 2-(2,4-dichloro-5-oxofuran-2-yl)propanoic acid (CID 102515042) is 2-(2,4-dichloro-5-oxofuran-2-yl)propanoic acid.
What is the SMILES notation for 2-(2,4-dichloro-5-oxofuran-2-yl)propanoic acid?
The canonical SMILES for 2-(2,4-dichloro-5-oxofuran-2-yl)propanoic acid is CC(C(=O)O)C1(Cl)C=C(Cl)C(=O)O1.
What is the InChIKey of 2-(2,4-dichloro-5-oxofuran-2-yl)propanoic acid?
The InChIKey is BPZDQHNUFMZFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2O4/c1-3(5(10)11)7(9)2-4(8)6(12)13-7/h2-3H,1H3,(H,10,11).
What are the key properties of 2-(2,4-dichloro-5-oxofuran-2-yl)propanoic acid?
2-(2,4-dichloro-5-oxofuran-2-yl)propanoic acid has a molecular weight of 225.03 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-5-oxofuran-2-yl)propanoic acid is sourced from PubChem (CID 102515042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).