6-bromo-3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline

C10H11Br2N — CID 133054244

IUPAC6-bromo-3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESBrCC1Cc2cc(Br)ccc2CN1
InChIInChI=1S/C10H11Br2N/c11-5-10-4-8-3-9(12)2-1-7(8)6-13-10/h1-3,10,13H,4-6H2
InChIKeyJVPFRLHXLBXYQB-UHFFFAOYSA-N
MW305.01 g/mol
LogP2.86
Rot. Bonds1

About 6-bromo-3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline

6-bromo-3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 133054244) has the molecular formula C10H11Br2N and a molecular weight of 305.01 g/mol. Its IUPAC name is 6-bromo-3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6-bromo-3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID133054244
Molecular FormulaC10H11Br2N
Molecular Weight305.01 g/mol
Exact Mass302.93
IUPAC Name6-bromo-3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESBrCC1Cc2cc(Br)ccc2CN1
InChIInChI=1S/C10H11Br2N/c11-5-10-4-8-3-9(12)2-1-7(8)6-13-10/h1-3,10,13H,4-6H2
InChIKeyJVPFRLHXLBXYQB-UHFFFAOYSA-N
XLogP2.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.01
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6-bromo-3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline (CID 133054244) is 6-bromo-3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6-bromo-3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6-bromo-3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline is BrCC1Cc2cc(Br)ccc2CN1.
What is the InChIKey of 6-bromo-3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is JVPFRLHXLBXYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2N/c11-5-10-4-8-3-9(12)2-1-7(8)6-13-10/h1-3,10,13H,4-6H2.
What are the key properties of 6-bromo-3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline?
6-bromo-3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 305.01 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 133054244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).