5-chloro-2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole

C10H18ClN — CID 130804481

IUPAC5-chloro-2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCCN1CC2CCC(Cl)CC2C1
InChIInChI=1S/C10H18ClN/c1-2-12-6-8-3-4-10(11)5-9(8)7-12/h8-10H,2-7H2,1H3
InChIKeyJZDWULHRVCFTNJ-UHFFFAOYSA-N
MW187.71 g/mol
LogP2.35
Rot. Bonds1

About 5-chloro-2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole

5-chloro-2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 130804481) has the molecular formula C10H18ClN and a molecular weight of 187.71 g/mol. Its IUPAC name is 5-chloro-2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name5-chloro-2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID130804481
Molecular FormulaC10H18ClN
Molecular Weight187.71 g/mol
Exact Mass187.11
IUPAC Name5-chloro-2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCCN1CC2CCC(Cl)CC2C1
InChIInChI=1S/C10H18ClN/c1-2-12-6-8-3-4-10(11)5-9(8)7-12/h8-10H,2-7H2,1H3
InChIKeyJZDWULHRVCFTNJ-UHFFFAOYSA-N
XLogP2.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.71
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(2-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 130987557
3-ethyl-3-azabicyclo[3.1.0]hexane
CID 69176949
2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130987265
2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 21427660
(2R)-5-chloro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;propane
CID 172615198
(3aR,7aS)-5-ethyl-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 177154446
(3aR,6aR)-5-ethyl-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 170606863
ethane;1-ethyl-3-(1-methylazetidin-3-yl)pyrrolidine
CID 170581839
(2S,7S)-2-chloro-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 70505784
1-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone
CID 123960456
1,5-diethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 89161720
(3R)-1-ethyl-3,4-dimethylpyrrolidine
CID 144761230

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of 5-chloro-2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 130804481) is 5-chloro-2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for 5-chloro-2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for 5-chloro-2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is CCN1CC2CCC(Cl)CC2C1.
What is the InChIKey of 5-chloro-2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is JZDWULHRVCFTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN/c1-2-12-6-8-3-4-10(11)5-9(8)7-12/h8-10H,2-7H2,1H3.
What are the key properties of 5-chloro-2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
5-chloro-2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 187.71 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 130804481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).