6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide

C9H17Br2N — CID 2776085

IUPAC6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide
SMILESBr.BrC1CCC2CNCCC2C1
InChIInChI=1S/C9H16BrN.BrH/c10-9-2-1-8-6-11-4-3-7(8)5-9;/h7-9,11H,1-6H2;1H
InChIKeyMULJNNJCIXOMNU-UHFFFAOYSA-N
MW299.05 g/mol
LogP2.74
Rot. Bonds

About 6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide

6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide (PubChem CID 2776085) has the molecular formula C9H17Br2N and a molecular weight of 299.05 g/mol. Its IUPAC name is 6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide.

Molecular Properties

Compound Name6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide
PubChem CID2776085
Molecular FormulaC9H17Br2N
Molecular Weight299.05 g/mol
Exact Mass296.97
IUPAC Name6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide
SMILESBr.BrC1CCC2CNCCC2C1
InChIInChI=1S/C9H16BrN.BrH/c10-9-2-1-8-6-11-4-3-7(8)5-9;/h7-9,11H,1-6H2;1H
InChIKeyMULJNNJCIXOMNU-UHFFFAOYSA-N
XLogP2.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.05
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide?
The IUPAC name of 6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide (CID 2776085) is 6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide.
What is the SMILES notation for 6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide?
The canonical SMILES for 6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide is Br.BrC1CCC2CNCCC2C1.
What is the InChIKey of 6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide?
The InChIKey is MULJNNJCIXOMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN.BrH/c10-9-2-1-8-6-11-4-3-7(8)5-9;/h7-9,11H,1-6H2;1H.
What are the key properties of 6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide?
6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide has a molecular weight of 299.05 g/mol, XLogP of 2.74, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide is sourced from PubChem (CID 2776085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).