2,2,3-trichlorobutanedial

C4H3Cl3O2 — CID 87593377

IUPAC2,2,3-trichlorobutanedial
SMILESO=CC(Cl)C(Cl)(Cl)C=O
InChIInChI=1S/C4H3Cl3O2/c5-3(1-8)4(6,7)2-9/h1-3H
InChIKeyVWQJARQJFUWAOW-UHFFFAOYSA-N
MW189.43 g/mol
LogP1.17
Rot. Bonds3

About 2,2,3-trichlorobutanedial

2,2,3-trichlorobutanedial (PubChem CID 87593377) has the molecular formula C4H3Cl3O2 and a molecular weight of 189.43 g/mol. Its IUPAC name is 2,2,3-trichlorobutanedial.

Molecular Properties

Compound Name2,2,3-trichlorobutanedial
PubChem CID87593377
Molecular FormulaC4H3Cl3O2
Molecular Weight189.43 g/mol
Exact Mass187.92
IUPAC Name2,2,3-trichlorobutanedial
SMILESO=CC(Cl)C(Cl)(Cl)C=O
InChIInChI=1S/C4H3Cl3O2/c5-3(1-8)4(6,7)2-9/h1-3H
InChIKeyVWQJARQJFUWAOW-UHFFFAOYSA-N
XLogP1.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.43
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trichlorobutanedial?
The IUPAC name of 2,2,3-trichlorobutanedial (CID 87593377) is 2,2,3-trichlorobutanedial.
What is the SMILES notation for 2,2,3-trichlorobutanedial?
The canonical SMILES for 2,2,3-trichlorobutanedial is O=CC(Cl)C(Cl)(Cl)C=O.
What is the InChIKey of 2,2,3-trichlorobutanedial?
The InChIKey is VWQJARQJFUWAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl3O2/c5-3(1-8)4(6,7)2-9/h1-3H.
What are the key properties of 2,2,3-trichlorobutanedial?
2,2,3-trichlorobutanedial has a molecular weight of 189.43 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trichlorobutanedial is sourced from PubChem (CID 87593377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).