chloro 2-chloroethaneperoxoate

C2H2Cl2O3 — CID 87091274

IUPACchloro 2-chloroethaneperoxoate
SMILESO=C(CCl)OOCl
InChIInChI=1S/C2H2Cl2O3/c3-1-2(5)6-7-4/h1H2
InChIKeyTZAHPIBFUTWOPV-UHFFFAOYSA-N
MW144.94 g/mol
LogP0.85
Rot. Bonds2

About chloro 2-chloroethaneperoxoate

chloro 2-chloroethaneperoxoate (PubChem CID 87091274) has the molecular formula C2H2Cl2O3 and a molecular weight of 144.94 g/mol. Its IUPAC name is chloro 2-chloroethaneperoxoate.

Molecular Properties

Compound Namechloro 2-chloroethaneperoxoate
PubChem CID87091274
Molecular FormulaC2H2Cl2O3
Molecular Weight144.94 g/mol
Exact Mass143.94
IUPAC Namechloro 2-chloroethaneperoxoate
SMILESO=C(CCl)OOCl
InChIInChI=1S/C2H2Cl2O3/c3-1-2(5)6-7-4/h1H2
InChIKeyTZAHPIBFUTWOPV-UHFFFAOYSA-N
XLogP0.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.94
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloro 2-chloroethaneperoxoate?
The IUPAC name of chloro 2-chloroethaneperoxoate (CID 87091274) is chloro 2-chloroethaneperoxoate.
What is the SMILES notation for chloro 2-chloroethaneperoxoate?
The canonical SMILES for chloro 2-chloroethaneperoxoate is O=C(CCl)OOCl.
What is the InChIKey of chloro 2-chloroethaneperoxoate?
The InChIKey is TZAHPIBFUTWOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2Cl2O3/c3-1-2(5)6-7-4/h1H2.
What are the key properties of chloro 2-chloroethaneperoxoate?
chloro 2-chloroethaneperoxoate has a molecular weight of 144.94 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 2-chloroethaneperoxoate is sourced from PubChem (CID 87091274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).