3,6-dihydro-2H-pyran-2-yl 2,2,2-trichloroethanimidate

C7H8Cl3NO2 — CID 123177867

IUPAC3,6-dihydro-2H-pyran-2-yl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1CC=CCO1)C(Cl)(Cl)Cl
InChIInChI=1S/C7H8Cl3NO2/c8-7(9,10)6(11)13-5-3-1-2-4-12-5/h1-2,5,11H,3-4H2/b11-6+
InChIKeyINDBHIFTHNQAPS-IZZDOVSWSA-N
MW244.50 g/mol
LogP2.65
Rot. Bonds1

About 3,6-dihydro-2H-pyran-2-yl 2,2,2-trichloroethanimidate

3,6-dihydro-2H-pyran-2-yl 2,2,2-trichloroethanimidate (PubChem CID 123177867) has the molecular formula C7H8Cl3NO2 and a molecular weight of 244.50 g/mol. Its IUPAC name is 3,6-dihydro-2H-pyran-2-yl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name3,6-dihydro-2H-pyran-2-yl 2,2,2-trichloroethanimidate
PubChem CID123177867
Molecular FormulaC7H8Cl3NO2
Molecular Weight244.50 g/mol
Exact Mass242.96
IUPAC Name3,6-dihydro-2H-pyran-2-yl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1CC=CCO1)C(Cl)(Cl)Cl
InChIInChI=1S/C7H8Cl3NO2/c8-7(9,10)6(11)13-5-3-1-2-4-12-5/h1-2,5,11H,3-4H2/b11-6+
InChIKeyINDBHIFTHNQAPS-IZZDOVSWSA-N
XLogP2.65
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[(E,4S)-4-(methoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate
CID 11346828
[(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
CID 11011679
[(2S,3R,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
CID 11833084
(2-methoxy-6-methyl-3,6-dihydro-2H-pyran-3-yl) 2,2,2-trichloroethanimidate
CID 12897802
[(E,5R)-5-(methoxymethoxy)hex-2-enyl] 2,2,2-trichloroethanimidate
CID 16091706
[(2E,4R)-4-(methoxymethoxy)hepta-2,6-dienyl] 2,2,2-trichloroethanimidate
CID 102297136

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydro-2H-pyran-2-yl 2,2,2-trichloroethanimidate?
The IUPAC name of 3,6-dihydro-2H-pyran-2-yl 2,2,2-trichloroethanimidate (CID 123177867) is 3,6-dihydro-2H-pyran-2-yl 2,2,2-trichloroethanimidate.
What is the SMILES notation for 3,6-dihydro-2H-pyran-2-yl 2,2,2-trichloroethanimidate?
The canonical SMILES for 3,6-dihydro-2H-pyran-2-yl 2,2,2-trichloroethanimidate is [H]/N=C(/OC1CC=CCO1)C(Cl)(Cl)Cl.
What is the InChIKey of 3,6-dihydro-2H-pyran-2-yl 2,2,2-trichloroethanimidate?
The InChIKey is INDBHIFTHNQAPS-IZZDOVSWSA-N. The full InChI is InChI=1S/C7H8Cl3NO2/c8-7(9,10)6(11)13-5-3-1-2-4-12-5/h1-2,5,11H,3-4H2/b11-6+.
What are the key properties of 3,6-dihydro-2H-pyran-2-yl 2,2,2-trichloroethanimidate?
3,6-dihydro-2H-pyran-2-yl 2,2,2-trichloroethanimidate has a molecular weight of 244.50 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydro-2H-pyran-2-yl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 123177867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).