7a-ethyl-1,2,3,3a,6,7-hexahydroisoindole

C10H17N — CID 67814296

IUPAC7a-ethyl-1,2,3,3a,6,7-hexahydroisoindole
SMILESCCC12CCC=CC1CNC2
InChIInChI=1S/C10H17N/c1-2-10-6-4-3-5-9(10)7-11-8-10/h3,5,9,11H,2,4,6-8H2,1H3
InChIKeyUSRTVKWZJJXHIZ-UHFFFAOYSA-N
MW151.25 g/mol
LogP1.95
Rot. Bonds1

About 7a-ethyl-1,2,3,3a,6,7-hexahydroisoindole

7a-ethyl-1,2,3,3a,6,7-hexahydroisoindole (PubChem CID 67814296) has the molecular formula C10H17N and a molecular weight of 151.25 g/mol. Its IUPAC name is 7a-ethyl-1,2,3,3a,6,7-hexahydroisoindole.

Molecular Properties

Compound Name7a-ethyl-1,2,3,3a,6,7-hexahydroisoindole
PubChem CID67814296
Molecular FormulaC10H17N
Molecular Weight151.25 g/mol
Exact Mass151.14
IUPAC Name7a-ethyl-1,2,3,3a,6,7-hexahydroisoindole
SMILESCCC12CCC=CC1CNC2
InChIInChI=1S/C10H17N/c1-2-10-6-4-3-5-9(10)7-11-8-10/h3,5,9,11H,2,4,6-8H2,1H3
InChIKeyUSRTVKWZJJXHIZ-UHFFFAOYSA-N
XLogP1.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7a-ethyl-1,2,3,3a,6,7-hexahydroisoindole?
The IUPAC name of 7a-ethyl-1,2,3,3a,6,7-hexahydroisoindole (CID 67814296) is 7a-ethyl-1,2,3,3a,6,7-hexahydroisoindole.
What is the SMILES notation for 7a-ethyl-1,2,3,3a,6,7-hexahydroisoindole?
The canonical SMILES for 7a-ethyl-1,2,3,3a,6,7-hexahydroisoindole is CCC12CCC=CC1CNC2.
What is the InChIKey of 7a-ethyl-1,2,3,3a,6,7-hexahydroisoindole?
The InChIKey is USRTVKWZJJXHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N/c1-2-10-6-4-3-5-9(10)7-11-8-10/h3,5,9,11H,2,4,6-8H2,1H3.
What are the key properties of 7a-ethyl-1,2,3,3a,6,7-hexahydroisoindole?
7a-ethyl-1,2,3,3a,6,7-hexahydroisoindole has a molecular weight of 151.25 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-ethyl-1,2,3,3a,6,7-hexahydroisoindole is sourced from PubChem (CID 67814296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).