3-methylbut-2-enyl 2,2,2-trichloroethanimidate

C7H10Cl3NO — CID 11401983

IUPAC3-methylbut-2-enyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OCC=C(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl3NO/c1-5(2)3-4-12-6(11)7(8,9)10/h3,11H,4H2,1-2H3/b11-6-
InChIKeyGZYYRIJVWSDZKX-WDZFZDKYSA-N
MW230.52 g/mol
LogP3.32
Rot. Bonds2

About 3-methylbut-2-enyl 2,2,2-trichloroethanimidate

3-methylbut-2-enyl 2,2,2-trichloroethanimidate (PubChem CID 11401983) has the molecular formula C7H10Cl3NO and a molecular weight of 230.52 g/mol. Its IUPAC name is 3-methylbut-2-enyl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name3-methylbut-2-enyl 2,2,2-trichloroethanimidate
PubChem CID11401983
Molecular FormulaC7H10Cl3NO
Molecular Weight230.52 g/mol
Exact Mass228.98
IUPAC Name3-methylbut-2-enyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OCC=C(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl3NO/c1-5(2)3-4-12-6(11)7(8,9)10/h3,11H,4H2,1-2H3/b11-6-
InChIKeyGZYYRIJVWSDZKX-WDZFZDKYSA-N
XLogP3.32
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.52
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze 3-methylbut-2-enyl 2,2,2-trichloroethanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl 2,2,2-trichloroethanimidate?
The IUPAC name of 3-methylbut-2-enyl 2,2,2-trichloroethanimidate (CID 11401983) is 3-methylbut-2-enyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for 3-methylbut-2-enyl 2,2,2-trichloroethanimidate?
The canonical SMILES for 3-methylbut-2-enyl 2,2,2-trichloroethanimidate is [H]/N=C(\OCC=C(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of 3-methylbut-2-enyl 2,2,2-trichloroethanimidate?
The InChIKey is GZYYRIJVWSDZKX-WDZFZDKYSA-N. The full InChI is InChI=1S/C7H10Cl3NO/c1-5(2)3-4-12-6(11)7(8,9)10/h3,11H,4H2,1-2H3/b11-6-.
What are the key properties of 3-methylbut-2-enyl 2,2,2-trichloroethanimidate?
3-methylbut-2-enyl 2,2,2-trichloroethanimidate has a molecular weight of 230.52 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11401983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).