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

C9H9BrClN — CID 83900075

IUPAC7-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline
SMILESClc1cc(Br)cc2c1CCNC2
InChIInChI=1S/C9H9BrClN/c10-7-3-6-5-12-2-1-8(6)9(11)4-7/h3-4,12H,1-2,5H2
InChIKeyHNJSXZXJSHBFPI-UHFFFAOYSA-N
MW246.53 g/mol
LogP2.75
Rot. Bonds

About 7-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline

7-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline (PubChem CID 83900075) has the molecular formula C9H9BrClN and a molecular weight of 246.53 g/mol. Its IUPAC name is 7-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name7-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline
PubChem CID83900075
Molecular FormulaC9H9BrClN
Molecular Weight246.53 g/mol
Exact Mass244.96
IUPAC Name7-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline
SMILESClc1cc(Br)cc2c1CCNC2
InChIInChI=1S/C9H9BrClN/c10-7-3-6-5-12-2-1-8(6)9(11)4-7/h3-4,12H,1-2,5H2
InChIKeyHNJSXZXJSHBFPI-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 7-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 7-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline (CID 83900075) is 7-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 7-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 7-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline is Clc1cc(Br)cc2c1CCNC2.
What is the InChIKey of 7-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is HNJSXZXJSHBFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClN/c10-7-3-6-5-12-2-1-8(6)9(11)4-7/h3-4,12H,1-2,5H2.
What are the key properties of 7-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline?
7-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 7-bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 83900075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).