2-(3-chloro-5-oxo-2H-furan-2-yl)acetic acid

C6H5ClO4 — CID 14602991

IUPAC2-(3-chloro-5-oxo-2H-furan-2-yl)acetic acid
SMILESO=C(O)CC1OC(=O)C=C1Cl
InChIInChI=1S/C6H5ClO4/c7-3-1-6(10)11-4(3)2-5(8)9/h1,4H,2H2,(H,8,9)
InChIKeyWJBSGCXKTWNQFZ-UHFFFAOYSA-N
MW176.55 g/mol
LogP0.51
Rot. Bonds2

About 2-(3-chloro-5-oxo-2H-furan-2-yl)acetic acid

2-(3-chloro-5-oxo-2H-furan-2-yl)acetic acid (PubChem CID 14602991) has the molecular formula C6H5ClO4 and a molecular weight of 176.55 g/mol. Its IUPAC name is 2-(3-chloro-5-oxo-2H-furan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-5-oxo-2H-furan-2-yl)acetic acid
PubChem CID14602991
Molecular FormulaC6H5ClO4
Molecular Weight176.55 g/mol
Exact Mass175.99
IUPAC Name2-(3-chloro-5-oxo-2H-furan-2-yl)acetic acid
SMILESO=C(O)CC1OC(=O)C=C1Cl
InChIInChI=1S/C6H5ClO4/c7-3-1-6(10)11-4(3)2-5(8)9/h1,4H,2H2,(H,8,9)
InChIKeyWJBSGCXKTWNQFZ-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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Related Compounds

2,5-Dihydro-5-oxo-2-furanacetic acid
CID 542
Chloro(5-oxo-2,5-dihydrofuran-2-yl)acetate
CID 74427955
(S)-5-oxo-2,5-dihydro-2-furylacetic acid
CID 10931527
(R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid
CID 25244291
(2s)-2-Chloranyl-2-[(2r)-5-Oxidanylidene-2h-Furan-2-Yl]ethanoic Acid
CID 70789258
2-Chloromuconolactone
CID 3018678
5-Chloromuconolactone
CID 44146649
(R)-5-oxo-2,5-dihydro-2-furylacetic acid
CID 12823749
2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoic acid
CID 11229853
(+)-2-Chloromuconolactone
CID 25201600
(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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-oxo-2H-furan-2-yl)acetic acid?
The IUPAC name of 2-(3-chloro-5-oxo-2H-furan-2-yl)acetic acid (CID 14602991) is 2-(3-chloro-5-oxo-2H-furan-2-yl)acetic acid.
What is the SMILES notation for 2-(3-chloro-5-oxo-2H-furan-2-yl)acetic acid?
The canonical SMILES for 2-(3-chloro-5-oxo-2H-furan-2-yl)acetic acid is O=C(O)CC1OC(=O)C=C1Cl.
What is the InChIKey of 2-(3-chloro-5-oxo-2H-furan-2-yl)acetic acid?
The InChIKey is WJBSGCXKTWNQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO4/c7-3-1-6(10)11-4(3)2-5(8)9/h1,4H,2H2,(H,8,9).
What are the key properties of 2-(3-chloro-5-oxo-2H-furan-2-yl)acetic acid?
2-(3-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-(3-chloro-5-oxo-2H-furan-2-yl)acetic acid is sourced from PubChem (CID 14602991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).