2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoic acid

C7H6Cl2O4 — CID 11229853

IUPAC2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoic acid
SMILESCC(C(=O)O)C1OC(=O)C(Cl)=C1Cl
InChIInChI=1S/C7H6Cl2O4/c1-2(6(10)11)5-3(8)4(9)7(12)13-5/h2,5H,1H3,(H,10,11)
InChIKeyNXEWPYSONAOASQ-UHFFFAOYSA-N
MW225.03 g/mol
LogP1.32
Rot. Bonds2

About 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoic acid

2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoic acid (PubChem CID 11229853) has the molecular formula C7H6Cl2O4 and a molecular weight of 225.03 g/mol. Its IUPAC name is 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoic acid
PubChem CID11229853
Molecular FormulaC7H6Cl2O4
Molecular Weight225.03 g/mol
Exact Mass223.96
IUPAC Name2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoic acid
SMILESCC(C(=O)O)C1OC(=O)C(Cl)=C1Cl
InChIInChI=1S/C7H6Cl2O4/c1-2(6(10)11)5-3(8)4(9)7(12)13-5/h2,5H,1H3,(H,10,11)
InChIKeyNXEWPYSONAOASQ-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

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Related Compounds

3,5-Dichloro-2-methyl-muconolactone
CID 9543300
3,5-Dichloro-2-methylmuconolactone
CID 9543301
2-Furanacetic acid, 4-chloro-2,5-dihydro-3-methyl-5-oxo-
CID 11074220
diethyl 2-chloro-2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate
CID 11198768
diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate
CID 11370337
ethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-hydroxypropanoate
CID 16215571
2-chloro-2-(4-chloro-3-methyl-5-oxo-2H-furan-2-yl)acetic acid
CID 44123592
2-(2,4-Dichloro-5-oxofuran-2-yl)propanoic acid
CID 102515042
2-(3,4-Dichloro-2-methyl-5-oxofuran-2-yl)acetic acid
CID 10751650
diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-methylpropanedioate
CID 11324806
dipropan-2-yl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate
CID 11348353
methyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-methylpropanoate
CID 11436692

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoic acid?
The IUPAC name of 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoic acid (CID 11229853) is 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoic acid.
What is the SMILES notation for 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoic acid?
The canonical SMILES for 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoic acid is CC(C(=O)O)C1OC(=O)C(Cl)=C1Cl.
What is the InChIKey of 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoic acid?
The InChIKey is NXEWPYSONAOASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2O4/c1-2(6(10)11)5-3(8)4(9)7(12)13-5/h2,5H,1H3,(H,10,11).
What are the key properties of 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoic acid?
2-(3,4-dichloro-5-oxo-2H-furan-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-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoic acid is sourced from PubChem (CID 11229853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).