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

C11H18BrNO — CID 130913823

IUPAC2-(2-bromoprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESC=C(Br)CN1CC2CCC(O)CC2C1
InChIInChI=1S/C11H18BrNO/c1-8(12)5-13-6-9-2-3-11(14)4-10(9)7-13/h9-11,14H,1-7H2
InChIKeyKOISEGJBTUYTTD-UHFFFAOYSA-N
MW260.17 g/mol
LogP1.99
Rot. Bonds2

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

2-(2-bromoprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 130913823) has the molecular formula C11H18BrNO and a molecular weight of 260.17 g/mol. Its IUPAC name is 2-(2-bromoprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name2-(2-bromoprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID130913823
Molecular FormulaC11H18BrNO
Molecular Weight260.17 g/mol
Exact Mass259.06
IUPAC Name2-(2-bromoprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESC=C(Br)CN1CC2CCC(O)CC2C1
InChIInChI=1S/C11H18BrNO/c1-8(12)5-13-6-9-2-3-11(14)4-10(9)7-13/h9-11,14H,1-7H2
InChIKeyKOISEGJBTUYTTD-UHFFFAOYSA-N
XLogP1.99
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of 2-(2-bromoprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 130913823) is 2-(2-bromoprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for 2-(2-bromoprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for 2-(2-bromoprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is C=C(Br)CN1CC2CCC(O)CC2C1.
What is the InChIKey of 2-(2-bromoprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is KOISEGJBTUYTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO/c1-8(12)5-13-6-9-2-3-11(14)4-10(9)7-13/h9-11,14H,1-7H2.
What are the key properties of 2-(2-bromoprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
2-(2-bromoprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 260.17 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 130913823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).