(3aS,7aR)-1-ethyl-2-iodo-1,3,3a,4,5,6,7,7a-octahydroisoindole

C10H18IN — CID 166840055

IUPAC(3aS,7aR)-1-ethyl-2-iodo-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCCC1[C@@H]2CCCC[C@@H]2CN1I
InChIInChI=1S/C10H18IN/c1-2-10-9-6-4-3-5-8(9)7-12(10)11/h8-10H,2-7H2,1H3/t8-,9-,10?/m1/s1
InChIKeyAXUFNESOKVFECW-MGRQHWMJSA-N
MW279.17 g/mol
LogP3.24
Rot. Bonds1

About (3aS,7aR)-1-ethyl-2-iodo-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aS,7aR)-1-ethyl-2-iodo-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 166840055) has the molecular formula C10H18IN and a molecular weight of 279.17 g/mol. Its IUPAC name is (3aS,7aR)-1-ethyl-2-iodo-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aS,7aR)-1-ethyl-2-iodo-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID166840055
Molecular FormulaC10H18IN
Molecular Weight279.17 g/mol
Exact Mass279.05
IUPAC Name(3aS,7aR)-1-ethyl-2-iodo-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCCC1[C@@H]2CCCC[C@@H]2CN1I
InChIInChI=1S/C10H18IN/c1-2-10-9-6-4-3-5-8(9)7-12(10)11/h8-10H,2-7H2,1H3/t8-,9-,10?/m1/s1
InChIKeyAXUFNESOKVFECW-MGRQHWMJSA-N
XLogP3.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze (3aS,7aR)-1-ethyl-2-iodo-1,3,3a,4,5,6,7,7a-octahydroisoindole with MolForge

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Related Compounds

(1R,5S)-2-ethyl-3-iodo-3-azabicyclo[3.1.0]hexane
CID 166840052
18-ethyl-19-methyl-19-azabicyclo[15.3.0]icosane
CID 174195083
4-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 154980100
(1S,4aR,8aR)-1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 165360268
(3-iodo-3-azabicyclo[3.1.0]hexan-2-yl)methanol
CID 130255729
1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;propane
CID 143787282
2-iodo-2-azatricyclo[8.6.1.04,17]heptadecane
CID 170151734
2-iodo-1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrole
CID 170152209
7-ethyl-1-azabicyclo[3.2.1]octan-6-ol
CID 130144984
(2-phosphono-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl)methylphosphonic acid
CID 88774907
2-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 58552208
2-ethyl-1-iodopyrrolidine
CID 88932324

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-1-ethyl-2-iodo-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aS,7aR)-1-ethyl-2-iodo-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 166840055) is (3aS,7aR)-1-ethyl-2-iodo-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aS,7aR)-1-ethyl-2-iodo-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aS,7aR)-1-ethyl-2-iodo-1,3,3a,4,5,6,7,7a-octahydroisoindole is CCC1[C@@H]2CCCC[C@@H]2CN1I.
What is the InChIKey of (3aS,7aR)-1-ethyl-2-iodo-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is AXUFNESOKVFECW-MGRQHWMJSA-N. The full InChI is InChI=1S/C10H18IN/c1-2-10-9-6-4-3-5-8(9)7-12(10)11/h8-10H,2-7H2,1H3/t8-,9-,10?/m1/s1.
What are the key properties of (3aS,7aR)-1-ethyl-2-iodo-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aS,7aR)-1-ethyl-2-iodo-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 279.17 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-1-ethyl-2-iodo-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 166840055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).