cyclohex-2-en-1-yl 2,2,2-trichloroethanimidate

C8H10Cl3NO — CID 13225936

IUPACcyclohex-2-en-1-yl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1C=CCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C8H10Cl3NO/c9-8(10,11)7(12)13-6-4-2-1-3-5-6/h2,4,6,12H,1,3,5H2/b12-7+
InChIKeyQHKIFWRELFFYID-KPKJPENVSA-N
MW242.53 g/mol
LogP3.46
Rot. Bonds1

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

cyclohex-2-en-1-yl 2,2,2-trichloroethanimidate (PubChem CID 13225936) has the molecular formula C8H10Cl3NO and a molecular weight of 242.53 g/mol. Its IUPAC name is cyclohex-2-en-1-yl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Namecyclohex-2-en-1-yl 2,2,2-trichloroethanimidate
PubChem CID13225936
Molecular FormulaC8H10Cl3NO
Molecular Weight242.53 g/mol
Exact Mass240.98
IUPAC Namecyclohex-2-en-1-yl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1C=CCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C8H10Cl3NO/c9-8(10,11)7(12)13-6-4-2-1-3-5-6/h2,4,6,12H,1,3,5H2/b12-7+
InChIKeyQHKIFWRELFFYID-KPKJPENVSA-N
XLogP3.46
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.53
LogP ≤ 53.46
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 cyclohex-2-en-1-yl 2,2,2-trichloroethanimidate?
The IUPAC name of cyclohex-2-en-1-yl 2,2,2-trichloroethanimidate (CID 13225936) is cyclohex-2-en-1-yl 2,2,2-trichloroethanimidate.
What is the SMILES notation for cyclohex-2-en-1-yl 2,2,2-trichloroethanimidate?
The canonical SMILES for cyclohex-2-en-1-yl 2,2,2-trichloroethanimidate is [H]/N=C(/OC1C=CCCC1)C(Cl)(Cl)Cl.
What is the InChIKey of cyclohex-2-en-1-yl 2,2,2-trichloroethanimidate?
The InChIKey is QHKIFWRELFFYID-KPKJPENVSA-N. The full InChI is InChI=1S/C8H10Cl3NO/c9-8(10,11)7(12)13-6-4-2-1-3-5-6/h2,4,6,12H,1,3,5H2/b12-7+.
What are the key properties of cyclohex-2-en-1-yl 2,2,2-trichloroethanimidate?
cyclohex-2-en-1-yl 2,2,2-trichloroethanimidate has a molecular weight of 242.53 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-2-en-1-yl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 13225936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).