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

C7H7ClO4 — CID 25201981

IUPAC2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetic acid
SMILESCC1=CC(=O)OC1C(Cl)C(=O)O
InChIInChI=1S/C7H7ClO4/c1-3-2-4(9)12-6(3)5(8)7(10)11/h2,5-6H,1H3,(H,10,11)
InChIKeyIVAJKOTUSLMXQA-UHFFFAOYSA-N
MW190.58 g/mol
LogP0.55
Rot. Bonds2

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

2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetic acid (PubChem CID 25201981) has the molecular formula C7H7ClO4 and a molecular weight of 190.58 g/mol. Its IUPAC name is 2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetic acid.

Molecular Properties

Compound Name2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetic acid
PubChem CID25201981
Molecular FormulaC7H7ClO4
Molecular Weight190.58 g/mol
Exact Mass190.00
IUPAC Name2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetic acid
SMILESCC1=CC(=O)OC1C(Cl)C(=O)O
InChIInChI=1S/C7H7ClO4/c1-3-2-4(9)12-6(3)5(8)7(10)11/h2,5-6H,1H3,(H,10,11)
InChIKeyIVAJKOTUSLMXQA-UHFFFAOYSA-N
XLogP0.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.58
LogP ≤ 50.55
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

2,5-Dichloro-3-methyl-muconolactone
CID 44123591
9-Chloro-8-hydroxy-8,9-deoxyasperlactone
CID 10878699
3,5-Dichloro-2-methylmuconolactone
CID 9543301
(2s)-2-Chloranyl-2-[(2r)-5-Oxidanylidene-2h-Furan-2-Yl]ethanoic Acid
CID 70789258
5-Chloromuconolactone
CID 44146649
2-Furanacetic acid, 4-chloro-2,5-dihydro-3-methyl-5-oxo-
CID 11074220
5-Chloro-3-methyl-muconolactone
CID 25201980
2-chloro-2-(4-chloro-3-methyl-5-oxo-2H-furan-2-yl)acetic acid
CID 44123592
2-Chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetic acid
CID 102514946
2-chloro-2-(4-chloro-5-oxo-2H-furan-2-yl)acetic acid
CID 126961215
(2S)-4-(2-chloro-1-hydroxypropyl)-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one
CID 21578734
2-(3-chloro-5-oxo-2H-furan-2-yl)acetic acid
CID 14602991

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetic acid?
The IUPAC name of 2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetic acid (CID 25201981) is 2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetic acid.
What is the SMILES notation for 2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetic acid?
The canonical SMILES for 2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetic acid is CC1=CC(=O)OC1C(Cl)C(=O)O.
What is the InChIKey of 2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetic acid?
The InChIKey is IVAJKOTUSLMXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO4/c1-3-2-4(9)12-6(3)5(8)7(10)11/h2,5-6H,1H3,(H,10,11).
What are the key properties of 2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetic acid?
2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetic acid has a molecular weight of 190.58 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(3-methyl-5-oxo-2H-furan-2-yl)acetic acid is sourced from PubChem (CID 25201981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).