4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl acetate

C8H10Cl3NO3 — CID 71348180

IUPAC4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl acetate
SMILES[H]/N=C(\OCC=CCOC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H10Cl3NO3/c1-6(13)14-4-2-3-5-15-7(12)8(9,10)11/h2-3,12H,4-5H2,1H3/b3-2?,12-7-
InChIKeyLREWEVVBUGQBKB-YTGVXYSRSA-N
MW274.53 g/mol
LogP2.47
Rot. Bonds4

About 4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl acetate

4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl acetate (PubChem CID 71348180) has the molecular formula C8H10Cl3NO3 and a molecular weight of 274.53 g/mol. Its IUPAC name is 4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl acetate.

Molecular Properties

Compound Name4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl acetate
PubChem CID71348180
Molecular FormulaC8H10Cl3NO3
Molecular Weight274.53 g/mol
Exact Mass272.97
IUPAC Name4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl acetate
SMILES[H]/N=C(\OCC=CCOC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H10Cl3NO3/c1-6(13)14-4-2-3-5-15-7(12)8(9,10)11/h2-3,12H,4-5H2,1H3/b3-2?,12-7-
InChIKeyLREWEVVBUGQBKB-YTGVXYSRSA-N
XLogP2.47
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.53
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl acetate?
The IUPAC name of 4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl acetate (CID 71348180) is 4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl acetate.
What is the SMILES notation for 4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl acetate?
The canonical SMILES for 4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl acetate is [H]/N=C(\OCC=CCOC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of 4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl acetate?
The InChIKey is LREWEVVBUGQBKB-YTGVXYSRSA-N. The full InChI is InChI=1S/C8H10Cl3NO3/c1-6(13)14-4-2-3-5-15-7(12)8(9,10)11/h2-3,12H,4-5H2,1H3/b3-2?,12-7-.
What are the key properties of 4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl acetate?
4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl acetate has a molecular weight of 274.53 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl acetate is sourced from PubChem (CID 71348180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).