2-(dichloromethoxy)-2-oxoacetic acid

C3H2Cl2O4 — CID 139843444

IUPAC2-(dichloromethoxy)-2-oxoacetic acid
SMILESO=C(O)C(=O)OC(Cl)Cl
InChIInChI=1S/C3H2Cl2O4/c4-3(5)9-2(8)1(6)7/h3H,(H,6,7)
InChIKeyFYSUYRPPQOTYGJ-UHFFFAOYSA-N
MW172.95 g/mol
LogP0.38
Rot. Bonds1

About 2-(dichloromethoxy)-2-oxoacetic acid

2-(dichloromethoxy)-2-oxoacetic acid (PubChem CID 139843444) has the molecular formula C3H2Cl2O4 and a molecular weight of 172.95 g/mol. Its IUPAC name is 2-(dichloromethoxy)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(dichloromethoxy)-2-oxoacetic acid
PubChem CID139843444
Molecular FormulaC3H2Cl2O4
Molecular Weight172.95 g/mol
Exact Mass171.93
IUPAC Name2-(dichloromethoxy)-2-oxoacetic acid
SMILESO=C(O)C(=O)OC(Cl)Cl
InChIInChI=1S/C3H2Cl2O4/c4-3(5)9-2(8)1(6)7/h3H,(H,6,7)
InChIKeyFYSUYRPPQOTYGJ-UHFFFAOYSA-N
XLogP0.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.95
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-O-(dichloromethyl) 4-O-methyl 2,3-dioxobutanedioate
CID 153495742
2-hydroxy-2-oxalooxyacetic acid
CID 54332324
bis(dichloromethyl) propanedioate
CID 174898898
bis(dichloromethyl) 3-hydroxypentanedioate
CID 87949758
2-[1-(oxiran-2-yl)ethoxy]-2-oxoacetic acid
CID 151015738
2-iodooxy-2-oxoacetic acid
CID 90996944
2-oxo-2-propan-2-ylperoxyacetic acid
CID 151938347
4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid
CID 87244270
2-oxalooxyperoxy-2-oxoacetic acid;dihydrate
CID 141168013
2-methoxy-2-oxoacetic acid;bis(yttrium)
CID 58923801
ethane;2-methoxy-2-oxoacetic acid
CID 175061457
cobalt;nickel;2-(2-oxalooxy-2-oxoacetyl)oxy-2-oxoacetic acid
CID 174864025

Frequently Asked Questions

What is the IUPAC name of 2-(dichloromethoxy)-2-oxoacetic acid?
The IUPAC name of 2-(dichloromethoxy)-2-oxoacetic acid (CID 139843444) is 2-(dichloromethoxy)-2-oxoacetic acid.
What is the SMILES notation for 2-(dichloromethoxy)-2-oxoacetic acid?
The canonical SMILES for 2-(dichloromethoxy)-2-oxoacetic acid is O=C(O)C(=O)OC(Cl)Cl.
What is the InChIKey of 2-(dichloromethoxy)-2-oxoacetic acid?
The InChIKey is FYSUYRPPQOTYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2Cl2O4/c4-3(5)9-2(8)1(6)7/h3H,(H,6,7).
What are the key properties of 2-(dichloromethoxy)-2-oxoacetic acid?
2-(dichloromethoxy)-2-oxoacetic acid has a molecular weight of 172.95 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dichloromethoxy)-2-oxoacetic acid is sourced from PubChem (CID 139843444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).