2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetic acid

C7H6Cl2O4 — CID 102514946

IUPAC2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetic acid
SMILESCC1=CC(Cl)(C(Cl)C(=O)O)OC1=O
InChIInChI=1S/C7H6Cl2O4/c1-3-2-7(9,13-6(3)12)4(8)5(10)11/h2,4H,1H3,(H,10,11)
InChIKeyFWNSMLHCALJOPS-UHFFFAOYSA-N
MW225.03 g/mol
LogP1.12
Rot. Bonds2

About 2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetic acid

2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetic acid (PubChem CID 102514946) has the molecular formula C7H6Cl2O4 and a molecular weight of 225.03 g/mol. Its IUPAC name is 2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetic acid.

Molecular Properties

Compound Name2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetic acid
PubChem CID102514946
Molecular FormulaC7H6Cl2O4
Molecular Weight225.03 g/mol
Exact Mass223.96
IUPAC Name2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetic acid
SMILESCC1=CC(Cl)(C(Cl)C(=O)O)OC1=O
InChIInChI=1S/C7H6Cl2O4/c1-3-2-7(9,13-6(3)12)4(8)5(10)11/h2,4H,1H3,(H,10,11)
InChIKeyFWNSMLHCALJOPS-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
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-(2-Chloro-4-methyl-5-oxofuran-2-yl)acetate
CID 102515284
2-Chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate
CID 102514945
2-Chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetate
CID 102514978
2-Chloro-2-(2-chloro-5-oxofuran-2-yl)acetate
CID 102515186
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
4-Carboxymethyl-2-chloro-4-methylbut-2-en-4-olide
CID 25201475
2,5-Dichloro-4-methyl-muconolactone
CID 44123537
2,4-Dichloro-5-oxo-2,5-dihydro-2-furylacetic acid
CID 440410
2-Chloro-2-(2,4-dichloro-5-oxofuran-2-yl)acetic acid
CID 102514979
2-(2,4-Dichloro-5-oxofuran-2-yl)propanoic acid
CID 102515042

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetic acid?
The IUPAC name of 2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetic acid (CID 102514946) is 2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetic acid.
What is the SMILES notation for 2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetic acid?
The canonical SMILES for 2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetic acid is CC1=CC(Cl)(C(Cl)C(=O)O)OC1=O.
What is the InChIKey of 2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetic acid?
The InChIKey is FWNSMLHCALJOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2O4/c1-3-2-7(9,13-6(3)12)4(8)5(10)11/h2,4H,1H3,(H,10,11).
What are the key properties of 2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetic acid?
2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetic acid has a molecular weight of 225.03 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetic acid is sourced from PubChem (CID 102514946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).