furan-2,5-dione;2,2,2-trichloroacetaldehyde

C6H3Cl3O4 — CID 159081208

IUPACfuran-2,5-dione;2,2,2-trichloroacetaldehyde
SMILESO=C1C=CC(=O)O1.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C4H2O3.C2HCl3O/c5-3-1-2-4(6)7-3;3-2(4,5)1-6/h1-2H;1H
InChIKeyKAWMHEWLSYUADQ-UHFFFAOYSA-N
MW245.44 g/mol
LogP1.18
Rot. Bonds

About furan-2,5-dione;2,2,2-trichloroacetaldehyde

furan-2,5-dione;2,2,2-trichloroacetaldehyde (PubChem CID 159081208) has the molecular formula C6H3Cl3O4 and a molecular weight of 245.44 g/mol. Its IUPAC name is furan-2,5-dione;2,2,2-trichloroacetaldehyde.

Molecular Properties

Compound Namefuran-2,5-dione;2,2,2-trichloroacetaldehyde
PubChem CID159081208
Molecular FormulaC6H3Cl3O4
Molecular Weight245.44 g/mol
Exact Mass243.91
IUPAC Namefuran-2,5-dione;2,2,2-trichloroacetaldehyde
SMILESO=C1C=CC(=O)O1.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C4H2O3.C2HCl3O/c5-3-1-2-4(6)7-3;3-2(4,5)1-6/h1-2H;1H
InChIKeyKAWMHEWLSYUADQ-UHFFFAOYSA-N
XLogP1.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.44
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of furan-2,5-dione;2,2,2-trichloroacetaldehyde?
The IUPAC name of furan-2,5-dione;2,2,2-trichloroacetaldehyde (CID 159081208) is furan-2,5-dione;2,2,2-trichloroacetaldehyde.
What is the SMILES notation for furan-2,5-dione;2,2,2-trichloroacetaldehyde?
The canonical SMILES for furan-2,5-dione;2,2,2-trichloroacetaldehyde is O=C1C=CC(=O)O1.O=CC(Cl)(Cl)Cl.
What is the InChIKey of furan-2,5-dione;2,2,2-trichloroacetaldehyde?
The InChIKey is KAWMHEWLSYUADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2O3.C2HCl3O/c5-3-1-2-4(6)7-3;3-2(4,5)1-6/h1-2H;1H.
What are the key properties of furan-2,5-dione;2,2,2-trichloroacetaldehyde?
furan-2,5-dione;2,2,2-trichloroacetaldehyde has a molecular weight of 245.44 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2,5-dione;2,2,2-trichloroacetaldehyde is sourced from PubChem (CID 159081208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).