5-(3-chlorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

C13H16ClN — CID 115033115

IUPAC5-(3-chlorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESClc1cccc(C2CC3CNCC3C2)c1
InChIInChI=1S/C13H16ClN/c14-13-3-1-2-9(6-13)10-4-11-7-15-8-12(11)5-10/h1-3,6,10-12,15H,4-5,7-8H2
InChIKeyVOEWQBJFHXTJBG-UHFFFAOYSA-N
MW221.73 g/mol
LogP3.05
Rot. Bonds1

About 5-(3-chlorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

5-(3-chlorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (PubChem CID 115033115) has the molecular formula C13H16ClN and a molecular weight of 221.73 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name5-(3-chlorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
PubChem CID115033115
Molecular FormulaC13H16ClN
Molecular Weight221.73 g/mol
Exact Mass221.10
IUPAC Name5-(3-chlorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESClc1cccc(C2CC3CNCC3C2)c1
InChIInChI=1S/C13H16ClN/c14-13-3-1-2-9(6-13)10-4-11-7-15-8-12(11)5-10/h1-3,6,10-12,15H,4-5,7-8H2
InChIKeyVOEWQBJFHXTJBG-UHFFFAOYSA-N
XLogP3.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The IUPAC name of 5-(3-chlorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (CID 115033115) is 5-(3-chlorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.
What is the SMILES notation for 5-(3-chlorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The canonical SMILES for 5-(3-chlorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is Clc1cccc(C2CC3CNCC3C2)c1.
What is the InChIKey of 5-(3-chlorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The InChIKey is VOEWQBJFHXTJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN/c14-13-3-1-2-9(6-13)10-4-11-7-15-8-12(11)5-10/h1-3,6,10-12,15H,4-5,7-8H2.
What are the key properties of 5-(3-chlorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
5-(3-chlorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole has a molecular weight of 221.73 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 115033115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).