4-hydroxybut-2-enyl 2,2,2-trichloroethanimidate

C6H8Cl3NO2 — CID 71325234

IUPAC4-hydroxybut-2-enyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OCC=CCO)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO2/c7-6(8,9)5(10)12-4-2-1-3-11/h1-2,10-11H,3-4H2/b2-1?,10-5-
InChIKeyWEPKWKFMGZJPNS-LNTDJWDCSA-N
MW232.49 g/mol
LogP1.90
Rot. Bonds3

About 4-hydroxybut-2-enyl 2,2,2-trichloroethanimidate

4-hydroxybut-2-enyl 2,2,2-trichloroethanimidate (PubChem CID 71325234) has the molecular formula C6H8Cl3NO2 and a molecular weight of 232.49 g/mol. Its IUPAC name is 4-hydroxybut-2-enyl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name4-hydroxybut-2-enyl 2,2,2-trichloroethanimidate
PubChem CID71325234
Molecular FormulaC6H8Cl3NO2
Molecular Weight232.49 g/mol
Exact Mass230.96
IUPAC Name4-hydroxybut-2-enyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OCC=CCO)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO2/c7-6(8,9)5(10)12-4-2-1-3-11/h1-2,10-11H,3-4H2/b2-1?,10-5-
InChIKeyWEPKWKFMGZJPNS-LNTDJWDCSA-N
XLogP1.90
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.49
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybut-2-enyl 2,2,2-trichloroethanimidate?
The IUPAC name of 4-hydroxybut-2-enyl 2,2,2-trichloroethanimidate (CID 71325234) is 4-hydroxybut-2-enyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for 4-hydroxybut-2-enyl 2,2,2-trichloroethanimidate?
The canonical SMILES for 4-hydroxybut-2-enyl 2,2,2-trichloroethanimidate is [H]/N=C(\OCC=CCO)C(Cl)(Cl)Cl.
What is the InChIKey of 4-hydroxybut-2-enyl 2,2,2-trichloroethanimidate?
The InChIKey is WEPKWKFMGZJPNS-LNTDJWDCSA-N. The full InChI is InChI=1S/C6H8Cl3NO2/c7-6(8,9)5(10)12-4-2-1-3-11/h1-2,10-11H,3-4H2/b2-1?,10-5-.
What are the key properties of 4-hydroxybut-2-enyl 2,2,2-trichloroethanimidate?
4-hydroxybut-2-enyl 2,2,2-trichloroethanimidate has a molecular weight of 232.49 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybut-2-enyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 71325234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).