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

C11H20BrNO2 — CID 131062393

IUPAC2-(3-bromo-2-hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESOC1CCC2CN(CC(O)CBr)CC2C1
InChIInChI=1S/C11H20BrNO2/c12-4-11(15)7-13-5-8-1-2-10(14)3-9(8)6-13/h8-11,14-15H,1-7H2
InChIKeyNRFBDUVAAZLDAH-UHFFFAOYSA-N
MW278.19 g/mol
LogP0.83
Rot. Bonds3

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

2-(3-bromo-2-hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 131062393) has the molecular formula C11H20BrNO2 and a molecular weight of 278.19 g/mol. Its IUPAC name is 2-(3-bromo-2-hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name2-(3-bromo-2-hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID131062393
Molecular FormulaC11H20BrNO2
Molecular Weight278.19 g/mol
Exact Mass277.07
IUPAC Name2-(3-bromo-2-hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESOC1CCC2CN(CC(O)CBr)CC2C1
InChIInChI=1S/C11H20BrNO2/c12-4-11(15)7-13-5-8-1-2-10(14)3-9(8)6-13/h8-11,14-15H,1-7H2
InChIKeyNRFBDUVAAZLDAH-UHFFFAOYSA-N
XLogP0.83
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-2-hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

2-methyl-octahydro-1H-isoindol-5-ol
CID 75360937
(3aS,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 96223556
(3aS,5R,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 98289977
(3aR,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 124711720
(3aR,5R,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 124711721
2-[[(2R)-oxiran-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130804461
3-Bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one
CID 130899095
2-(2-Hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130899270
2-(2-Bromoprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130913823
2-(Cyclopropylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130913967
2-Propyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130941374
2-[(2S)-2-hydroxypropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130943366

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of 2-(3-bromo-2-hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 131062393) is 2-(3-bromo-2-hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for 2-(3-bromo-2-hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for 2-(3-bromo-2-hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is OC1CCC2CN(CC(O)CBr)CC2C1.
What is the InChIKey of 2-(3-bromo-2-hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is NRFBDUVAAZLDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO2/c12-4-11(15)7-13-5-8-1-2-10(14)3-9(8)6-13/h8-11,14-15H,1-7H2.
What are the key properties of 2-(3-bromo-2-hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
2-(3-bromo-2-hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 278.19 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 131062393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).