oxalyl dichloride;2-oxobutanoyl chloride;2-oxopropanoyl chloride

C9H8Cl4O6 — CID 174797367

IUPACoxalyl dichloride;2-oxobutanoyl chloride;2-oxopropanoyl chloride
SMILESCC(=O)C(=O)Cl.CCC(=O)C(=O)Cl.O=C(Cl)C(=O)Cl
InChIInChI=1S/C4H5ClO2.C3H3ClO2.C2Cl2O2/c1-2-3(6)4(5)7;1-2(5)3(4)6;3-1(5)2(4)6/h2H2,1H3;1H3;
InChIKeyUYPPDSXDNYBFLM-UHFFFAOYSA-N
MW353.97 g/mol
LogP1.59
Rot. Bonds4

About oxalyl dichloride;2-oxobutanoyl chloride;2-oxopropanoyl chloride

oxalyl dichloride;2-oxobutanoyl chloride;2-oxopropanoyl chloride (PubChem CID 174797367) has the molecular formula C9H8Cl4O6 and a molecular weight of 353.97 g/mol. Its IUPAC name is oxalyl dichloride;2-oxobutanoyl chloride;2-oxopropanoyl chloride.

Molecular Properties

Compound Nameoxalyl dichloride;2-oxobutanoyl chloride;2-oxopropanoyl chloride
PubChem CID174797367
Molecular FormulaC9H8Cl4O6
Molecular Weight353.97 g/mol
Exact Mass351.91
IUPAC Nameoxalyl dichloride;2-oxobutanoyl chloride;2-oxopropanoyl chloride
SMILESCC(=O)C(=O)Cl.CCC(=O)C(=O)Cl.O=C(Cl)C(=O)Cl
InChIInChI=1S/C4H5ClO2.C3H3ClO2.C2Cl2O2/c1-2-3(6)4(5)7;1-2(5)3(4)6;3-1(5)2(4)6/h2H2,1H3;1H3;
InChIKeyUYPPDSXDNYBFLM-UHFFFAOYSA-N
XLogP1.59
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.97
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalyl dichloride;2-oxobutanoyl chloride;2-oxopropanoyl chloride?
The IUPAC name of oxalyl dichloride;2-oxobutanoyl chloride;2-oxopropanoyl chloride (CID 174797367) is oxalyl dichloride;2-oxobutanoyl chloride;2-oxopropanoyl chloride.
What is the SMILES notation for oxalyl dichloride;2-oxobutanoyl chloride;2-oxopropanoyl chloride?
The canonical SMILES for oxalyl dichloride;2-oxobutanoyl chloride;2-oxopropanoyl chloride is CC(=O)C(=O)Cl.CCC(=O)C(=O)Cl.O=C(Cl)C(=O)Cl.
What is the InChIKey of oxalyl dichloride;2-oxobutanoyl chloride;2-oxopropanoyl chloride?
The InChIKey is UYPPDSXDNYBFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClO2.C3H3ClO2.C2Cl2O2/c1-2-3(6)4(5)7;1-2(5)3(4)6;3-1(5)2(4)6/h2H2,1H3;1H3;.
What are the key properties of oxalyl dichloride;2-oxobutanoyl chloride;2-oxopropanoyl chloride?
oxalyl dichloride;2-oxobutanoyl chloride;2-oxopropanoyl chloride has a molecular weight of 353.97 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalyl dichloride;2-oxobutanoyl chloride;2-oxopropanoyl chloride is sourced from PubChem (CID 174797367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).