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

C11H14BrNO2 — CID 130804468

IUPAC3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-2-yn-1-one
SMILESO=C(C#CBr)N1CC2CCC(O)CC2C1
InChIInChI=1S/C11H14BrNO2/c12-4-3-11(15)13-6-8-1-2-10(14)5-9(8)7-13/h8-10,14H,1-2,5-7H2
InChIKeySCEBCHMLIKFWNO-UHFFFAOYSA-N
MW272.14 g/mol
LogP0.96
Rot. Bonds

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

3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-2-yn-1-one (PubChem CID 130804468) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-2-yn-1-one
PubChem CID130804468
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-2-yn-1-one
SMILESO=C(C#CBr)N1CC2CCC(O)CC2C1
InChIInChI=1S/C11H14BrNO2/c12-4-3-11(15)13-6-8-1-2-10(14)5-9(8)7-13/h8-10,14H,1-2,5-7H2
InChIKeySCEBCHMLIKFWNO-UHFFFAOYSA-N
XLogP0.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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
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
3-Bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one
CID 130899095
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

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)prop-2-yn-1-one?
The IUPAC name of 3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-2-yn-1-one (CID 130804468) is 3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-2-yn-1-one.
What is the SMILES notation for 3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-2-yn-1-one?
The canonical SMILES for 3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-2-yn-1-one is O=C(C#CBr)N1CC2CCC(O)CC2C1.
What is the InChIKey of 3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-2-yn-1-one?
The InChIKey is SCEBCHMLIKFWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c12-4-3-11(15)13-6-8-1-2-10(14)5-9(8)7-13/h8-10,14H,1-2,5-7H2.
What are the key properties of 3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-2-yn-1-one?
3-bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-2-yn-1-one has a molecular weight of 272.14 g/mol, XLogP of 0.96, 0 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)prop-2-yn-1-one is sourced from PubChem (CID 130804468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).