3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one

C11H18BrNO2 — CID 130899095

IUPAC3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one
SMILESO=C(CCBr)N1CC2CCC(O)CC2C1
InChIInChI=1S/C11H18BrNO2/c12-4-3-11(15)13-6-8-1-2-10(14)5-9(8)7-13/h8-10,14H,1-7H2
InChIKeyMJJUYGCGDSGINQ-UHFFFAOYSA-N
MW276.17 g/mol
LogP1.39
Rot. Bonds2

About 3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one

3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one (PubChem CID 130899095) has the molecular formula C11H18BrNO2 and a molecular weight of 276.17 g/mol. Its IUPAC name is 3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one
PubChem CID130899095
Molecular FormulaC11H18BrNO2
Molecular Weight276.17 g/mol
Exact Mass275.05
IUPAC Name3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one
SMILESO=C(CCBr)N1CC2CCC(O)CC2C1
InChIInChI=1S/C11H18BrNO2/c12-4-3-11(15)13-6-8-1-2-10(14)5-9(8)7-13/h8-10,14H,1-7H2
InChIKeyMJJUYGCGDSGINQ-UHFFFAOYSA-N
XLogP1.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 51.39
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

2,2,2-Trifluoro-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone
CID 131059464
5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
CID 135373530
(3aR,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
CID 169781549
3-Bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-2-yn-1-one
CID 130804468
1-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone
CID 130804529
1-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one
CID 130854488
1-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-sulfanylethanone
CID 130857469
5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbaldehyde
CID 130900458
2-(2-Bromoethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 131000722
2-(3-Bromo-2-hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 131062393
4-(Bromomethyl)-1-[(3-hydroxycyclohexyl)methyl]pyrrolidin-2-one
CID 168503149

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one?
The IUPAC name of 3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one (CID 130899095) is 3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one?
The canonical SMILES for 3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one is O=C(CCBr)N1CC2CCC(O)CC2C1.
What is the InChIKey of 3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one?
The InChIKey is MJJUYGCGDSGINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO2/c12-4-3-11(15)13-6-8-1-2-10(14)5-9(8)7-13/h8-10,14H,1-7H2.
What are the key properties of 3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one?
3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one has a molecular weight of 276.17 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one is sourced from PubChem (CID 130899095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).