1-(bromomethyl)-2H-pyridine

C6H8BrN — CID 69440273

IUPAC1-(bromomethyl)-2H-pyridine
SMILESBrCN1C=CC=CC1
InChIInChI=1S/C6H8BrN/c7-6-8-4-2-1-3-5-8/h1-4H,5-6H2
InChIKeyJNBKOBVAXUGBBD-UHFFFAOYSA-N
MW174.04 g/mol
LogP1.72
Rot. Bonds1

About 1-(bromomethyl)-2H-pyridine

1-(bromomethyl)-2H-pyridine (PubChem CID 69440273) has the molecular formula C6H8BrN and a molecular weight of 174.04 g/mol. Its IUPAC name is 1-(bromomethyl)-2H-pyridine.

Molecular Properties

Compound Name1-(bromomethyl)-2H-pyridine
PubChem CID69440273
Molecular FormulaC6H8BrN
Molecular Weight174.04 g/mol
Exact Mass172.98
IUPAC Name1-(bromomethyl)-2H-pyridine
SMILESBrCN1C=CC=CC1
InChIInChI=1S/C6H8BrN/c7-6-8-4-2-1-3-5-8/h1-4H,5-6H2
InChIKeyJNBKOBVAXUGBBD-UHFFFAOYSA-N
XLogP1.72
TPSA3.24 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 ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2H-pyridine?
The IUPAC name of 1-(bromomethyl)-2H-pyridine (CID 69440273) is 1-(bromomethyl)-2H-pyridine.
What is the SMILES notation for 1-(bromomethyl)-2H-pyridine?
The canonical SMILES for 1-(bromomethyl)-2H-pyridine is BrCN1C=CC=CC1.
What is the InChIKey of 1-(bromomethyl)-2H-pyridine?
The InChIKey is JNBKOBVAXUGBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN/c7-6-8-4-2-1-3-5-8/h1-4H,5-6H2.
What are the key properties of 1-(bromomethyl)-2H-pyridine?
1-(bromomethyl)-2H-pyridine has a molecular weight of 174.04 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2H-pyridine is sourced from PubChem (CID 69440273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).