5-[2-(2,4-dichlorophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C16H22Cl2N2O — CID 66207781

IUPAC5-[2-(2,4-dichlorophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1CCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H22Cl2N2O/c1-2-15-13-9-19-8-11(13)10-20(15)5-6-21-16-4-3-12(17)7-14(16)18/h3-4,7,11,13,15,19H,2,5-6,8-10H2,1H3
InChIKeyNATXUUITTQHBDA-UHFFFAOYSA-N
MW329.27 g/mol
LogP3.30
Rot. Bonds5

About 5-[2-(2,4-dichlorophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-[2-(2,4-dichlorophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66207781) has the molecular formula C16H22Cl2N2O and a molecular weight of 329.27 g/mol. Its IUPAC name is 5-[2-(2,4-dichlorophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[2-(2,4-dichlorophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66207781
Molecular FormulaC16H22Cl2N2O
Molecular Weight329.27 g/mol
Exact Mass328.11
IUPAC Name5-[2-(2,4-dichlorophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1CCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H22Cl2N2O/c1-2-15-13-9-19-8-11(13)10-20(15)5-6-21-16-4-3-12(17)7-14(16)18/h3-4,7,11,13,15,19H,2,5-6,8-10H2,1H3
InChIKeyNATXUUITTQHBDA-UHFFFAOYSA-N
XLogP3.30
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-dichlorophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[2-(2,4-dichlorophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66207781) is 5-[2-(2,4-dichlorophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[2-(2,4-dichlorophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[2-(2,4-dichlorophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1CCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 5-[2-(2,4-dichlorophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is NATXUUITTQHBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O/c1-2-15-13-9-19-8-11(13)10-20(15)5-6-21-16-4-3-12(17)7-14(16)18/h3-4,7,11,13,15,19H,2,5-6,8-10H2,1H3.
What are the key properties of 5-[2-(2,4-dichlorophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[2-(2,4-dichlorophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 329.27 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-dichlorophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66207781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).