cyclopent-2-en-1-yl 2,2,2-trichloroethanimidate

C7H8Cl3NO — CID 23025307

IUPACcyclopent-2-en-1-yl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1C=CCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C7H8Cl3NO/c8-7(9,10)6(11)12-5-3-1-2-4-5/h1,3,5,11H,2,4H2/b11-6+
InChIKeyVBLMHICLHHGNIS-IZZDOVSWSA-N
MW228.51 g/mol
LogP3.07
Rot. Bonds1

About cyclopent-2-en-1-yl 2,2,2-trichloroethanimidate

cyclopent-2-en-1-yl 2,2,2-trichloroethanimidate (PubChem CID 23025307) has the molecular formula C7H8Cl3NO and a molecular weight of 228.51 g/mol. Its IUPAC name is cyclopent-2-en-1-yl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Namecyclopent-2-en-1-yl 2,2,2-trichloroethanimidate
PubChem CID23025307
Molecular FormulaC7H8Cl3NO
Molecular Weight228.51 g/mol
Exact Mass226.97
IUPAC Namecyclopent-2-en-1-yl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1C=CCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C7H8Cl3NO/c8-7(9,10)6(11)12-5-3-1-2-4-5/h1,3,5,11H,2,4H2/b11-6+
InChIKeyVBLMHICLHHGNIS-IZZDOVSWSA-N
XLogP3.07
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.51
LogP ≤ 53.07
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 cyclopent-2-en-1-yl 2,2,2-trichloroethanimidate?
The IUPAC name of cyclopent-2-en-1-yl 2,2,2-trichloroethanimidate (CID 23025307) is cyclopent-2-en-1-yl 2,2,2-trichloroethanimidate.
What is the SMILES notation for cyclopent-2-en-1-yl 2,2,2-trichloroethanimidate?
The canonical SMILES for cyclopent-2-en-1-yl 2,2,2-trichloroethanimidate is [H]/N=C(/OC1C=CCC1)C(Cl)(Cl)Cl.
What is the InChIKey of cyclopent-2-en-1-yl 2,2,2-trichloroethanimidate?
The InChIKey is VBLMHICLHHGNIS-IZZDOVSWSA-N. The full InChI is InChI=1S/C7H8Cl3NO/c8-7(9,10)6(11)12-5-3-1-2-4-5/h1,3,5,11H,2,4H2/b11-6+.
What are the key properties of cyclopent-2-en-1-yl 2,2,2-trichloroethanimidate?
cyclopent-2-en-1-yl 2,2,2-trichloroethanimidate has a molecular weight of 228.51 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopent-2-en-1-yl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 23025307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).