6-(bromomethyl)-3,4-dihydropyridine

C6H8BrN — CID 54027645

IUPAC6-(bromomethyl)-3,4-dihydropyridine
SMILESBrCC1=CCCC=N1
InChIInChI=1S/C6H8BrN/c7-5-6-3-1-2-4-8-6/h3-4H,1-2,5H2
InChIKeyLDIQZZYHXDTUKK-UHFFFAOYSA-N
MW174.04 g/mol
LogP2.13
Rot. Bonds1

About 6-(bromomethyl)-3,4-dihydropyridine

6-(bromomethyl)-3,4-dihydropyridine (PubChem CID 54027645) has the molecular formula C6H8BrN and a molecular weight of 174.04 g/mol. Its IUPAC name is 6-(bromomethyl)-3,4-dihydropyridine.

Molecular Properties

Compound Name6-(bromomethyl)-3,4-dihydropyridine
PubChem CID54027645
Molecular FormulaC6H8BrN
Molecular Weight174.04 g/mol
Exact Mass172.98
IUPAC Name6-(bromomethyl)-3,4-dihydropyridine
SMILESBrCC1=CCCC=N1
InChIInChI=1S/C6H8BrN/c7-5-6-3-1-2-4-8-6/h3-4H,1-2,5H2
InChIKeyLDIQZZYHXDTUKK-UHFFFAOYSA-N
XLogP2.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.04
LogP ≤ 52.13
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 6-(bromomethyl)-3,4-dihydropyridine?
The IUPAC name of 6-(bromomethyl)-3,4-dihydropyridine (CID 54027645) is 6-(bromomethyl)-3,4-dihydropyridine.
What is the SMILES notation for 6-(bromomethyl)-3,4-dihydropyridine?
The canonical SMILES for 6-(bromomethyl)-3,4-dihydropyridine is BrCC1=CCCC=N1.
What is the InChIKey of 6-(bromomethyl)-3,4-dihydropyridine?
The InChIKey is LDIQZZYHXDTUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN/c7-5-6-3-1-2-4-8-6/h3-4H,1-2,5H2.
What are the key properties of 6-(bromomethyl)-3,4-dihydropyridine?
6-(bromomethyl)-3,4-dihydropyridine has a molecular weight of 174.04 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-3,4-dihydropyridine is sourced from PubChem (CID 54027645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).