2-(5-bromo-3-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole

C13H15BrN2 — CID 133322900

IUPAC2-(5-bromo-3-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole
SMILESBrc1cncc(N2CC3CC=CCC3C2)c1
InChIInChI=1S/C13H15BrN2/c14-12-5-13(7-15-6-12)16-8-10-3-1-2-4-11(10)9-16/h1-2,5-7,10-11H,3-4,8-9H2
InChIKeyAJWUHBPJTSLHJI-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.25
Rot. Bonds1

About 2-(5-bromo-3-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole

2-(5-bromo-3-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 133322900) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name2-(5-bromo-3-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID133322900
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name2-(5-bromo-3-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole
SMILESBrc1cncc(N2CC3CC=CCC3C2)c1
InChIInChI=1S/C13H15BrN2/c14-12-5-13(7-15-6-12)16-8-10-3-1-2-4-11(10)9-16/h1-2,5-7,10-11H,3-4,8-9H2
InChIKeyAJWUHBPJTSLHJI-UHFFFAOYSA-N
XLogP3.25
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of 2-(5-bromo-3-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole (CID 133322900) is 2-(5-bromo-3-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for 2-(5-bromo-3-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for 2-(5-bromo-3-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole is Brc1cncc(N2CC3CC=CCC3C2)c1.
What is the InChIKey of 2-(5-bromo-3-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is AJWUHBPJTSLHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c14-12-5-13(7-15-6-12)16-8-10-3-1-2-4-11(10)9-16/h1-2,5-7,10-11H,3-4,8-9H2.
What are the key properties of 2-(5-bromo-3-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole?
2-(5-bromo-3-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 279.18 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-pyridinyl)-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 133322900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).