2-methylbut-3-en-2-yl 2,2,2-trichloroethanimidate

C7H10Cl3NO — CID 10998827

IUPAC2-methylbut-3-en-2-yl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC(C)(C)C=C)C(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl3NO/c1-4-6(2,3)12-5(11)7(8,9)10/h4,11H,1H2,2-3H3/b11-5+
InChIKeyPBWZGRINOSJGJG-VZUCSPMQSA-N
MW230.52 g/mol
LogP3.32
Rot. Bonds2

About 2-methylbut-3-en-2-yl 2,2,2-trichloroethanimidate

2-methylbut-3-en-2-yl 2,2,2-trichloroethanimidate (PubChem CID 10998827) has the molecular formula C7H10Cl3NO and a molecular weight of 230.52 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl 2,2,2-trichloroethanimidate
PubChem CID10998827
Molecular FormulaC7H10Cl3NO
Molecular Weight230.52 g/mol
Exact Mass228.98
IUPAC Name2-methylbut-3-en-2-yl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC(C)(C)C=C)C(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl3NO/c1-4-6(2,3)12-5(11)7(8,9)10/h4,11H,1H2,2-3H3/b11-5+
InChIKeyPBWZGRINOSJGJG-VZUCSPMQSA-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'}

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Related Compounds

But-3-en-2-yl 2,2,2-trichloroethanimidate
CID 11790622
[(2S)-but-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 101363378

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yl 2,2,2-trichloroethanimidate?
The IUPAC name of 2-methylbut-3-en-2-yl 2,2,2-trichloroethanimidate (CID 10998827) is 2-methylbut-3-en-2-yl 2,2,2-trichloroethanimidate.
What is the SMILES notation for 2-methylbut-3-en-2-yl 2,2,2-trichloroethanimidate?
The canonical SMILES for 2-methylbut-3-en-2-yl 2,2,2-trichloroethanimidate is [H]/N=C(/OC(C)(C)C=C)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methylbut-3-en-2-yl 2,2,2-trichloroethanimidate?
The InChIKey is PBWZGRINOSJGJG-VZUCSPMQSA-N. The full InChI is InChI=1S/C7H10Cl3NO/c1-4-6(2,3)12-5(11)7(8,9)10/h4,11H,1H2,2-3H3/b11-5+.
What are the key properties of 2-methylbut-3-en-2-yl 2,2,2-trichloroethanimidate?
2-methylbut-3-en-2-yl 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 2-methylbut-3-en-2-yl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 10998827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).