4,4,4-trichloro-2,3-dioxobutanal

C4HCl3O3 — CID 20624686

IUPAC4,4,4-trichloro-2,3-dioxobutanal
SMILESO=CC(=O)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C4HCl3O3/c5-4(6,7)3(10)2(9)1-8/h1H
InChIKeyDXNUDSREWYRHSK-UHFFFAOYSA-N
MW203.41 g/mol
LogP0.69
Rot. Bonds2

About 4,4,4-trichloro-2,3-dioxobutanal

4,4,4-trichloro-2,3-dioxobutanal (PubChem CID 20624686) has the molecular formula C4HCl3O3 and a molecular weight of 203.41 g/mol. Its IUPAC name is 4,4,4-trichloro-2,3-dioxobutanal.

Molecular Properties

Compound Name4,4,4-trichloro-2,3-dioxobutanal
PubChem CID20624686
Molecular FormulaC4HCl3O3
Molecular Weight203.41 g/mol
Exact Mass201.90
IUPAC Name4,4,4-trichloro-2,3-dioxobutanal
SMILESO=CC(=O)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C4HCl3O3/c5-4(6,7)3(10)2(9)1-8/h1H
InChIKeyDXNUDSREWYRHSK-UHFFFAOYSA-N
XLogP0.69
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.41
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichloro-2,3-dioxobutanal?
The IUPAC name of 4,4,4-trichloro-2,3-dioxobutanal (CID 20624686) is 4,4,4-trichloro-2,3-dioxobutanal.
What is the SMILES notation for 4,4,4-trichloro-2,3-dioxobutanal?
The canonical SMILES for 4,4,4-trichloro-2,3-dioxobutanal is O=CC(=O)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 4,4,4-trichloro-2,3-dioxobutanal?
The InChIKey is DXNUDSREWYRHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HCl3O3/c5-4(6,7)3(10)2(9)1-8/h1H.
What are the key properties of 4,4,4-trichloro-2,3-dioxobutanal?
4,4,4-trichloro-2,3-dioxobutanal has a molecular weight of 203.41 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichloro-2,3-dioxobutanal is sourced from PubChem (CID 20624686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).