5-bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline

C9H9BrClN — CID 66157491

IUPAC5-bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline
SMILESClc1ccc(Br)c2c1CNCC2
InChIInChI=1S/C9H9BrClN/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-2,12H,3-5H2
InChIKeyPMZFFXIEAZJLMQ-UHFFFAOYSA-N
MW246.53 g/mol
LogP2.75
Rot. Bonds

About 5-bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline

5-bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline (PubChem CID 66157491) has the molecular formula C9H9BrClN and a molecular weight of 246.53 g/mol. Its IUPAC name is 5-bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline
PubChem CID66157491
Molecular FormulaC9H9BrClN
Molecular Weight246.53 g/mol
Exact Mass244.96
IUPAC Name5-bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline
SMILESClc1ccc(Br)c2c1CNCC2
InChIInChI=1S/C9H9BrClN/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-2,12H,3-5H2
InChIKeyPMZFFXIEAZJLMQ-UHFFFAOYSA-N
XLogP2.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

8-Chloro-1,2,3,4-tetrahydroisoquinoline
CID 12595071
5-Chloro-1,2,3,4-tetrahydroisoquinoline
CID 12595083
8-Bromo-1,2,3,4-tetrahydroisoquinoline
CID 12630420
5-Bromo-1,2,3,4-tetrahydroisoquinoline
CID 12823199
7-Bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline
CID 21393859
5-Bromo-1,2,3,4-tetrahydroisoquinoline hydrochloride
CID 45074003
8-Bromo-1,2,3,4-tetrahydroisoquinoline--hydrogen chloride (1/1)
CID 45480414
8-Bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline
CID 66158264
6-Bromo-7-chloro-1,2,3,4-tetrahydroisoquinoline
CID 84705811
6-Bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline
CID 116488624
7-Bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline
CID 83900075
4-bromo-7-chloro-2,3-dihydro-1H-isoindole
CID 130064557

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline (CID 66157491) is 5-bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline is Clc1ccc(Br)c2c1CNCC2.
What is the InChIKey of 5-bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is PMZFFXIEAZJLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClN/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-2,12H,3-5H2.
What are the key properties of 5-bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline?
5-bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 246.53 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 66157491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).