5-bromo-1-[2-(bromomethyl)phenyl]-3,6-dihydro-2H-pyridine

C12H13Br2N — CID 164656451

IUPAC5-bromo-1-[2-(bromomethyl)phenyl]-3,6-dihydro-2H-pyridine
SMILESBrCc1ccccc1N1CCC=C(Br)C1
InChIInChI=1S/C12H13Br2N/c13-8-10-4-1-2-6-12(10)15-7-3-5-11(14)9-15/h1-2,4-6H,3,7-9H2
InChIKeyAXIWILKWVOOXBF-UHFFFAOYSA-N
MW331.05 g/mol
LogP4.07
Rot. Bonds2

About 5-bromo-1-[2-(bromomethyl)phenyl]-3,6-dihydro-2H-pyridine

5-bromo-1-[2-(bromomethyl)phenyl]-3,6-dihydro-2H-pyridine (PubChem CID 164656451) has the molecular formula C12H13Br2N and a molecular weight of 331.05 g/mol. Its IUPAC name is 5-bromo-1-[2-(bromomethyl)phenyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name5-bromo-1-[2-(bromomethyl)phenyl]-3,6-dihydro-2H-pyridine
PubChem CID164656451
Molecular FormulaC12H13Br2N
Molecular Weight331.05 g/mol
Exact Mass328.94
IUPAC Name5-bromo-1-[2-(bromomethyl)phenyl]-3,6-dihydro-2H-pyridine
SMILESBrCc1ccccc1N1CCC=C(Br)C1
InChIInChI=1S/C12H13Br2N/c13-8-10-4-1-2-6-12(10)15-7-3-5-11(14)9-15/h1-2,4-6H,3,7-9H2
InChIKeyAXIWILKWVOOXBF-UHFFFAOYSA-N
XLogP4.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.05
LogP ≤ 54.07
H-Bond Donors ≤ 50
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 5-bromo-1-[2-(bromomethyl)phenyl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 5-bromo-1-[2-(bromomethyl)phenyl]-3,6-dihydro-2H-pyridine (CID 164656451) is 5-bromo-1-[2-(bromomethyl)phenyl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 5-bromo-1-[2-(bromomethyl)phenyl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 5-bromo-1-[2-(bromomethyl)phenyl]-3,6-dihydro-2H-pyridine is BrCc1ccccc1N1CCC=C(Br)C1.
What is the InChIKey of 5-bromo-1-[2-(bromomethyl)phenyl]-3,6-dihydro-2H-pyridine?
The InChIKey is AXIWILKWVOOXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N/c13-8-10-4-1-2-6-12(10)15-7-3-5-11(14)9-15/h1-2,4-6H,3,7-9H2.
What are the key properties of 5-bromo-1-[2-(bromomethyl)phenyl]-3,6-dihydro-2H-pyridine?
5-bromo-1-[2-(bromomethyl)phenyl]-3,6-dihydro-2H-pyridine has a molecular weight of 331.05 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(bromomethyl)phenyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 164656451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).