5-(bromomethyl)-2,3-dihydropyridine

C6H8BrN — CID 123647864

IUPAC5-(bromomethyl)-2,3-dihydropyridine
SMILESBrCC1=CCCN=C1
InChIInChI=1S/C6H8BrN/c7-4-6-2-1-3-8-5-6/h2,5H,1,3-4H2
InChIKeyOQRFLYWXXRAUFC-UHFFFAOYSA-N
MW174.04 g/mol
LogP1.78
Rot. Bonds1

About 5-(bromomethyl)-2,3-dihydropyridine

5-(bromomethyl)-2,3-dihydropyridine (PubChem CID 123647864) has the molecular formula C6H8BrN and a molecular weight of 174.04 g/mol. Its IUPAC name is 5-(bromomethyl)-2,3-dihydropyridine.

Molecular Properties

Compound Name5-(bromomethyl)-2,3-dihydropyridine
PubChem CID123647864
Molecular FormulaC6H8BrN
Molecular Weight174.04 g/mol
Exact Mass172.98
IUPAC Name5-(bromomethyl)-2,3-dihydropyridine
SMILESBrCC1=CCCN=C1
InChIInChI=1S/C6H8BrN/c7-4-6-2-1-3-8-5-6/h2,5H,1,3-4H2
InChIKeyOQRFLYWXXRAUFC-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
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-(bromomethyl)-2,3-dihydropyridine?
The IUPAC name of 5-(bromomethyl)-2,3-dihydropyridine (CID 123647864) is 5-(bromomethyl)-2,3-dihydropyridine.
What is the SMILES notation for 5-(bromomethyl)-2,3-dihydropyridine?
The canonical SMILES for 5-(bromomethyl)-2,3-dihydropyridine is BrCC1=CCCN=C1.
What is the InChIKey of 5-(bromomethyl)-2,3-dihydropyridine?
The InChIKey is OQRFLYWXXRAUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN/c7-4-6-2-1-3-8-5-6/h2,5H,1,3-4H2.
What are the key properties of 5-(bromomethyl)-2,3-dihydropyridine?
5-(bromomethyl)-2,3-dihydropyridine has a molecular weight of 174.04 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2,3-dihydropyridine is sourced from PubChem (CID 123647864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).