[(E)-pent-3-en-2-yl] 2,2,2-trichloroethanimidate

C7H10Cl3NO — CID 91620344

IUPAC[(E)-pent-3-en-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC(C)/C=C/C)C(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl3NO/c1-3-4-5(2)12-6(11)7(8,9)10/h3-5,11H,1-2H3/b4-3+,11-6-
InChIKeyUKRINQBYQMPTNZ-TZOXPPMKSA-N
MW230.52 g/mol
LogP3.32
Rot. Bonds2

About [(E)-pent-3-en-2-yl] 2,2,2-trichloroethanimidate

[(E)-pent-3-en-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 91620344) has the molecular formula C7H10Cl3NO and a molecular weight of 230.52 g/mol. Its IUPAC name is [(E)-pent-3-en-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-pent-3-en-2-yl] 2,2,2-trichloroethanimidate
PubChem CID91620344
Molecular FormulaC7H10Cl3NO
Molecular Weight230.52 g/mol
Exact Mass228.98
IUPAC Name[(E)-pent-3-en-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC(C)/C=C/C)C(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl3NO/c1-3-4-5(2)12-6(11)7(8,9)10/h3-5,11H,1-2H3/b4-3+,11-6-
InChIKeyUKRINQBYQMPTNZ-TZOXPPMKSA-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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Frequently Asked Questions

What is the IUPAC name of [(E)-pent-3-en-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-pent-3-en-2-yl] 2,2,2-trichloroethanimidate (CID 91620344) is [(E)-pent-3-en-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-pent-3-en-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-pent-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 [(E)-pent-3-en-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is UKRINQBYQMPTNZ-TZOXPPMKSA-N. The full InChI is InChI=1S/C7H10Cl3NO/c1-3-4-5(2)12-6(11)7(8,9)10/h3-5,11H,1-2H3/b4-3+,11-6-.
What are the key properties of [(E)-pent-3-en-2-yl] 2,2,2-trichloroethanimidate?
[(E)-pent-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 [(E)-pent-3-en-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 91620344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).