2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid

C6H5ClO4 — CID 3018678

IUPAC2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid
SMILESO=C(O)CC1C=C(Cl)C(=O)O1
InChIInChI=1S/C6H5ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1,3H,2H2,(H,8,9)
InChIKeyZPMJDSJYHGOBBW-UHFFFAOYSA-N
MW176.55 g/mol
LogP0.51
Rot. Bonds2

About 2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid

2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid (PubChem CID 3018678) has the molecular formula C6H5ClO4 and a molecular weight of 176.55 g/mol. Its IUPAC name is 2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid
PubChem CID3018678
Molecular FormulaC6H5ClO4
Molecular Weight176.55 g/mol
Exact Mass175.99
IUPAC Name2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid
SMILESO=C(O)CC1C=C(Cl)C(=O)O1
InChIInChI=1S/C6H5ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1,3H,2H2,(H,8,9)
InChIKeyZPMJDSJYHGOBBW-UHFFFAOYSA-N
XLogP0.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.55
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid?
The IUPAC name of 2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid (CID 3018678) is 2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid.
What is the SMILES notation for 2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid?
The canonical SMILES for 2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid is O=C(O)CC1C=C(Cl)C(=O)O1.
What is the InChIKey of 2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid?
The InChIKey is ZPMJDSJYHGOBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1,3H,2H2,(H,8,9).
What are the key properties of 2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid?
2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid has a molecular weight of 176.55 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid is sourced from PubChem (CID 3018678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).