5-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride

C9H11BrClN — CID 45074003

IUPAC5-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESBrc1cccc2c1CCNC2.Cl
InChIInChI=1S/C9H10BrN.ClH/c10-9-3-1-2-7-6-11-5-4-8(7)9;/h1-3,11H,4-6H2;1H
InChIKeySBMVDLGSHBOIOK-UHFFFAOYSA-N
MW248.55 g/mol
LogP2.52
Rot. Bonds

About 5-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride

5-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride (PubChem CID 45074003) has the molecular formula C9H11BrClN and a molecular weight of 248.55 g/mol. Its IUPAC name is 5-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name5-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride
PubChem CID45074003
Molecular FormulaC9H11BrClN
Molecular Weight248.55 g/mol
Exact Mass246.98
IUPAC Name5-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESBrc1cccc2c1CCNC2.Cl
InChIInChI=1S/C9H10BrN.ClH/c10-9-3-1-2-7-6-11-5-4-8(7)9;/h1-3,11H,4-6H2;1H
InChIKeySBMVDLGSHBOIOK-UHFFFAOYSA-N
XLogP2.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.55
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The IUPAC name of 5-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride (CID 45074003) is 5-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride.
What is the SMILES notation for 5-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The canonical SMILES for 5-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride is Brc1cccc2c1CCNC2.Cl.
What is the InChIKey of 5-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The InChIKey is SBMVDLGSHBOIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN.ClH/c10-9-3-1-2-7-6-11-5-4-8(7)9;/h1-3,11H,4-6H2;1H.
What are the key properties of 5-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
5-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride has a molecular weight of 248.55 g/mol, XLogP of 2.52, 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-tetrahydroisoquinoline;hydrochloride is sourced from PubChem (CID 45074003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).