2-bromo-3-methyl-1-propan-2-yl-2H-pyridine

C9H14BrN — CID 151515419

IUPAC2-bromo-3-methyl-1-propan-2-yl-2H-pyridine
SMILESCC1=CC=CN(C(C)C)C1Br
InChIInChI=1S/C9H14BrN/c1-7(2)11-6-4-5-8(3)9(11)10/h4-7,9H,1-3H3
InChIKeyPTJATTVMFFYIMU-UHFFFAOYSA-N
MW216.12 g/mol
LogP2.89
Rot. Bonds1

About 2-bromo-3-methyl-1-propan-2-yl-2H-pyridine

2-bromo-3-methyl-1-propan-2-yl-2H-pyridine (PubChem CID 151515419) has the molecular formula C9H14BrN and a molecular weight of 216.12 g/mol. Its IUPAC name is 2-bromo-3-methyl-1-propan-2-yl-2H-pyridine.

Molecular Properties

Compound Name2-bromo-3-methyl-1-propan-2-yl-2H-pyridine
PubChem CID151515419
Molecular FormulaC9H14BrN
Molecular Weight216.12 g/mol
Exact Mass215.03
IUPAC Name2-bromo-3-methyl-1-propan-2-yl-2H-pyridine
SMILESCC1=CC=CN(C(C)C)C1Br
InChIInChI=1S/C9H14BrN/c1-7(2)11-6-4-5-8(3)9(11)10/h4-7,9H,1-3H3
InChIKeyPTJATTVMFFYIMU-UHFFFAOYSA-N
XLogP2.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.12
LogP ≤ 52.89
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'}

Analyze 2-bromo-3-methyl-1-propan-2-yl-2H-pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-1-propan-2-yl-2H-pyridine?
The IUPAC name of 2-bromo-3-methyl-1-propan-2-yl-2H-pyridine (CID 151515419) is 2-bromo-3-methyl-1-propan-2-yl-2H-pyridine.
What is the SMILES notation for 2-bromo-3-methyl-1-propan-2-yl-2H-pyridine?
The canonical SMILES for 2-bromo-3-methyl-1-propan-2-yl-2H-pyridine is CC1=CC=CN(C(C)C)C1Br.
What is the InChIKey of 2-bromo-3-methyl-1-propan-2-yl-2H-pyridine?
The InChIKey is PTJATTVMFFYIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN/c1-7(2)11-6-4-5-8(3)9(11)10/h4-7,9H,1-3H3.
What are the key properties of 2-bromo-3-methyl-1-propan-2-yl-2H-pyridine?
2-bromo-3-methyl-1-propan-2-yl-2H-pyridine has a molecular weight of 216.12 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-1-propan-2-yl-2H-pyridine is sourced from PubChem (CID 151515419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).