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

C9H9BrClN — CID 66158264

IUPAC8-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline
SMILESClc1ccc(Br)c2c1CCNC2
InChIInChI=1S/C9H9BrClN/c10-8-1-2-9(11)6-3-4-12-5-7(6)8/h1-2,12H,3-5H2
InChIKeyFKUPERICYLCFLB-UHFFFAOYSA-N
MW246.53 g/mol
LogP2.75
Rot. Bonds

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

8-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline (PubChem CID 66158264) has the molecular formula C9H9BrClN and a molecular weight of 246.53 g/mol. Its IUPAC name is 8-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name8-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline
PubChem CID66158264
Molecular FormulaC9H9BrClN
Molecular Weight246.53 g/mol
Exact Mass244.96
IUPAC Name8-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline
SMILESClc1ccc(Br)c2c1CCNC2
InChIInChI=1S/C9H9BrClN/c10-8-1-2-9(11)6-3-4-12-5-7(6)8/h1-2,12H,3-5H2
InChIKeyFKUPERICYLCFLB-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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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 8-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline (CID 66158264) is 8-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 8-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 8-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline is Clc1ccc(Br)c2c1CCNC2.
What is the InChIKey of 8-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is FKUPERICYLCFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClN/c10-8-1-2-9(11)6-3-4-12-5-7(6)8/h1-2,12H,3-5H2.
What are the key properties of 8-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline?
8-bromo-5-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 8-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 66158264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).