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

C9H17Br2N — CID 2776083

IUPAC5-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide
SMILESBr.BrC1CCCC2CNCCC12
InChIInChI=1S/C9H16BrN.BrH/c10-9-3-1-2-7-6-11-5-4-8(7)9;/h7-9,11H,1-6H2;1H
InChIKeyMLRLQIPZDRVZMU-UHFFFAOYSA-N
MW299.05 g/mol
LogP2.74
Rot. Bonds

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

5-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide (PubChem CID 2776083) has the molecular formula C9H17Br2N and a molecular weight of 299.05 g/mol. Its IUPAC name is 5-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide.

Molecular Properties

Compound Name5-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide
PubChem CID2776083
Molecular FormulaC9H17Br2N
Molecular Weight299.05 g/mol
Exact Mass296.97
IUPAC Name5-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide
SMILESBr.BrC1CCCC2CNCCC12
InChIInChI=1S/C9H16BrN.BrH/c10-9-3-1-2-7-6-11-5-4-8(7)9;/h7-9,11H,1-6H2;1H
InChIKeyMLRLQIPZDRVZMU-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'}

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Related Compounds

2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine;hydrochloride
CID 131638052
3,4-di(cyclooctyl)piperidine
CID 54064226
(4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[c]pyridine
CID 92720083
bis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline);silane
CID 158507793
(4aS,10aR)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrocycloocta[c]pyridine
CID 164752917
1,2,3,4,4a,5,6,7,8,8a-decahydro-2,6-naphthyridine
CID 5255831
4-cyclopentylpiperidin-3-amine
CID 84765487
1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;ethane
CID 142260650
(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride
CID 67080793
4-cyclohexyl-3-methylpiperidine
CID 79320400
(3R)-3-(azetidin-3-yl)piperidine
CID 172571282
3-pyrrolidin-3-ylcyclohexan-1-ol
CID 84731820

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide?
The IUPAC name of 5-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide (CID 2776083) is 5-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide.
What is the SMILES notation for 5-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide?
The canonical SMILES for 5-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide is Br.BrC1CCCC2CNCCC12.
What is the InChIKey of 5-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide?
The InChIKey is MLRLQIPZDRVZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN.BrH/c10-9-3-1-2-7-6-11-5-4-8(7)9;/h7-9,11H,1-6H2;1H.
What are the key properties of 5-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide?
5-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 5-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide is sourced from PubChem (CID 2776083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).