2-(2-bromoethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C10H18BrNO — CID 131000722

IUPAC2-(2-bromoethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESOC1CCC2CN(CCBr)CC2C1
InChIInChI=1S/C10H18BrNO/c11-3-4-12-6-8-1-2-10(13)5-9(8)7-12/h8-10,13H,1-7H2
InChIKeyIJXKRFPIBZKDMY-UHFFFAOYSA-N
MW248.16 g/mol
LogP1.47
Rot. Bonds2

About 2-(2-bromoethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

2-(2-bromoethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 131000722) has the molecular formula C10H18BrNO and a molecular weight of 248.16 g/mol. Its IUPAC name is 2-(2-bromoethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name2-(2-bromoethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID131000722
Molecular FormulaC10H18BrNO
Molecular Weight248.16 g/mol
Exact Mass247.06
IUPAC Name2-(2-bromoethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESOC1CCC2CN(CCBr)CC2C1
InChIInChI=1S/C10H18BrNO/c11-3-4-12-6-8-1-2-10(13)5-9(8)7-12/h8-10,13H,1-7H2
InChIKeyIJXKRFPIBZKDMY-UHFFFAOYSA-N
XLogP1.47
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-but-3-enyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130941371
2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130987265
2-phosphanyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 58885309
2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 131059460
2-[(4-chloro-1,3-thiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 155953274
2-(3-azabicyclo[3.2.0]heptan-3-yl)ethanamine
CID 55290906
chloromethyl 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 164660397
5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbohydrazide
CID 130804469
1-(3-azabicyclo[3.2.0]heptan-3-yl)-3-bromopropan-2-ol
CID 164659265
2-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 118017653
(3aS,5S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-ol
CID 13056507
(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
CID 640668

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of 2-(2-bromoethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 131000722) is 2-(2-bromoethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for 2-(2-bromoethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for 2-(2-bromoethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is OC1CCC2CN(CCBr)CC2C1.
What is the InChIKey of 2-(2-bromoethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is IJXKRFPIBZKDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO/c11-3-4-12-6-8-1-2-10(13)5-9(8)7-12/h8-10,13H,1-7H2.
What are the key properties of 2-(2-bromoethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
2-(2-bromoethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 248.16 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 131000722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).