4-bromo-6-(bromomethyl)-2,3-dihydroisoquinoline

C10H9Br2N — CID 122495292

IUPAC4-bromo-6-(bromomethyl)-2,3-dihydroisoquinoline
SMILESBrCc1ccc2c(c1)=C(Br)CNC=2
InChIInChI=1S/C10H9Br2N/c11-4-7-1-2-8-5-13-6-10(12)9(8)3-7/h1-3,5,13H,4,6H2
InChIKeyGBTUOJNAOBHWLX-UHFFFAOYSA-N
MW303.00 g/mol
LogP1.43
Rot. Bonds1

About 4-bromo-6-(bromomethyl)-2,3-dihydroisoquinoline

4-bromo-6-(bromomethyl)-2,3-dihydroisoquinoline (PubChem CID 122495292) has the molecular formula C10H9Br2N and a molecular weight of 303.00 g/mol. Its IUPAC name is 4-bromo-6-(bromomethyl)-2,3-dihydroisoquinoline.

Molecular Properties

Compound Name4-bromo-6-(bromomethyl)-2,3-dihydroisoquinoline
PubChem CID122495292
Molecular FormulaC10H9Br2N
Molecular Weight303.00 g/mol
Exact Mass300.91
IUPAC Name4-bromo-6-(bromomethyl)-2,3-dihydroisoquinoline
SMILESBrCc1ccc2c(c1)=C(Br)CNC=2
InChIInChI=1S/C10H9Br2N/c11-4-7-1-2-8-5-13-6-10(12)9(8)3-7/h1-3,5,13H,4,6H2
InChIKeyGBTUOJNAOBHWLX-UHFFFAOYSA-N
XLogP1.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.00
LogP ≤ 51.43
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 4-bromo-6-(bromomethyl)-2,3-dihydroisoquinoline?
The IUPAC name of 4-bromo-6-(bromomethyl)-2,3-dihydroisoquinoline (CID 122495292) is 4-bromo-6-(bromomethyl)-2,3-dihydroisoquinoline.
What is the SMILES notation for 4-bromo-6-(bromomethyl)-2,3-dihydroisoquinoline?
The canonical SMILES for 4-bromo-6-(bromomethyl)-2,3-dihydroisoquinoline is BrCc1ccc2c(c1)=C(Br)CNC=2.
What is the InChIKey of 4-bromo-6-(bromomethyl)-2,3-dihydroisoquinoline?
The InChIKey is GBTUOJNAOBHWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2N/c11-4-7-1-2-8-5-13-6-10(12)9(8)3-7/h1-3,5,13H,4,6H2.
What are the key properties of 4-bromo-6-(bromomethyl)-2,3-dihydroisoquinoline?
4-bromo-6-(bromomethyl)-2,3-dihydroisoquinoline has a molecular weight of 303.00 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(bromomethyl)-2,3-dihydroisoquinoline is sourced from PubChem (CID 122495292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).