2-bromo-1-methyl-2H-pyridine

C6H8BrN — CID 19815833

IUPAC2-bromo-1-methyl-2H-pyridine
SMILESCN1C=CC=CC1Br
InChIInChI=1S/C6H8BrN/c1-8-5-3-2-4-6(8)7/h2-6H,1H3
InChIKeyQOSOGRQLSPYLOY-UHFFFAOYSA-N
MW174.04 g/mol
LogP1.72
Rot. Bonds

About 2-bromo-1-methyl-2H-pyridine

2-bromo-1-methyl-2H-pyridine (PubChem CID 19815833) has the molecular formula C6H8BrN and a molecular weight of 174.04 g/mol. Its IUPAC name is 2-bromo-1-methyl-2H-pyridine.

Molecular Properties

Compound Name2-bromo-1-methyl-2H-pyridine
PubChem CID19815833
Molecular FormulaC6H8BrN
Molecular Weight174.04 g/mol
Exact Mass172.98
IUPAC Name2-bromo-1-methyl-2H-pyridine
SMILESCN1C=CC=CC1Br
InChIInChI=1S/C6H8BrN/c1-8-5-3-2-4-6(8)7/h2-6H,1H3
InChIKeyQOSOGRQLSPYLOY-UHFFFAOYSA-N
XLogP1.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
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 2-bromo-1-methyl-2H-pyridine?
The IUPAC name of 2-bromo-1-methyl-2H-pyridine (CID 19815833) is 2-bromo-1-methyl-2H-pyridine.
What is the SMILES notation for 2-bromo-1-methyl-2H-pyridine?
The canonical SMILES for 2-bromo-1-methyl-2H-pyridine is CN1C=CC=CC1Br.
What is the InChIKey of 2-bromo-1-methyl-2H-pyridine?
The InChIKey is QOSOGRQLSPYLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN/c1-8-5-3-2-4-6(8)7/h2-6H,1H3.
What are the key properties of 2-bromo-1-methyl-2H-pyridine?
2-bromo-1-methyl-2H-pyridine has a molecular weight of 174.04 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methyl-2H-pyridine is sourced from PubChem (CID 19815833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).