1-chloroethyl 2,2-dichloroethenyl carbonate

C5H5Cl3O3 — CID 14177386

IUPAC1-chloroethyl 2,2-dichloroethenyl carbonate
SMILESCC(Cl)OC(=O)OC=C(Cl)Cl
InChIInChI=1S/C5H5Cl3O3/c1-3(6)11-5(9)10-2-4(7)8/h2-3H,1H3
InChIKeyFHYARRKEVYXYHN-UHFFFAOYSA-N
MW219.45 g/mol
LogP3.00
Rot. Bonds2

About 1-chloroethyl 2,2-dichloroethenyl carbonate

1-chloroethyl 2,2-dichloroethenyl carbonate (PubChem CID 14177386) has the molecular formula C5H5Cl3O3 and a molecular weight of 219.45 g/mol. Its IUPAC name is 1-chloroethyl 2,2-dichloroethenyl carbonate.

Molecular Properties

Compound Name1-chloroethyl 2,2-dichloroethenyl carbonate
PubChem CID14177386
Molecular FormulaC5H5Cl3O3
Molecular Weight219.45 g/mol
Exact Mass217.93
IUPAC Name1-chloroethyl 2,2-dichloroethenyl carbonate
SMILESCC(Cl)OC(=O)OC=C(Cl)Cl
InChIInChI=1S/C5H5Cl3O3/c1-3(6)11-5(9)10-2-4(7)8/h2-3H,1H3
InChIKeyFHYARRKEVYXYHN-UHFFFAOYSA-N
XLogP3.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl 2,2-dichloroethenyl carbonate?
The IUPAC name of 1-chloroethyl 2,2-dichloroethenyl carbonate (CID 14177386) is 1-chloroethyl 2,2-dichloroethenyl carbonate.
What is the SMILES notation for 1-chloroethyl 2,2-dichloroethenyl carbonate?
The canonical SMILES for 1-chloroethyl 2,2-dichloroethenyl carbonate is CC(Cl)OC(=O)OC=C(Cl)Cl.
What is the InChIKey of 1-chloroethyl 2,2-dichloroethenyl carbonate?
The InChIKey is FHYARRKEVYXYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Cl3O3/c1-3(6)11-5(9)10-2-4(7)8/h2-3H,1H3.
What are the key properties of 1-chloroethyl 2,2-dichloroethenyl carbonate?
1-chloroethyl 2,2-dichloroethenyl carbonate has a molecular weight of 219.45 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl 2,2-dichloroethenyl carbonate is sourced from PubChem (CID 14177386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).