2-bromo-2-ethoxy-1H-pyridine

C7H10BrNO — CID 146278372

IUPAC2-bromo-2-ethoxy-1H-pyridine
SMILESCCOC1(Br)C=CC=CN1
InChIInChI=1S/C7H10BrNO/c1-2-10-7(8)5-3-4-6-9-7/h3-6,9H,2H2,1H3
InChIKeyYGWMDQOATTZZMY-UHFFFAOYSA-N
MW204.07 g/mol
LogP1.74
Rot. Bonds2

About 2-bromo-2-ethoxy-1H-pyridine

2-bromo-2-ethoxy-1H-pyridine (PubChem CID 146278372) has the molecular formula C7H10BrNO and a molecular weight of 204.07 g/mol. Its IUPAC name is 2-bromo-2-ethoxy-1H-pyridine.

Molecular Properties

Compound Name2-bromo-2-ethoxy-1H-pyridine
PubChem CID146278372
Molecular FormulaC7H10BrNO
Molecular Weight204.07 g/mol
Exact Mass202.99
IUPAC Name2-bromo-2-ethoxy-1H-pyridine
SMILESCCOC1(Br)C=CC=CN1
InChIInChI=1S/C7H10BrNO/c1-2-10-7(8)5-3-4-6-9-7/h3-6,9H,2H2,1H3
InChIKeyYGWMDQOATTZZMY-UHFFFAOYSA-N
XLogP1.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.07
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-2-ethoxy-1H-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-2-ethoxy-1H-pyridine?
The IUPAC name of 2-bromo-2-ethoxy-1H-pyridine (CID 146278372) is 2-bromo-2-ethoxy-1H-pyridine.
What is the SMILES notation for 2-bromo-2-ethoxy-1H-pyridine?
The canonical SMILES for 2-bromo-2-ethoxy-1H-pyridine is CCOC1(Br)C=CC=CN1.
What is the InChIKey of 2-bromo-2-ethoxy-1H-pyridine?
The InChIKey is YGWMDQOATTZZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO/c1-2-10-7(8)5-3-4-6-9-7/h3-6,9H,2H2,1H3.
What are the key properties of 2-bromo-2-ethoxy-1H-pyridine?
2-bromo-2-ethoxy-1H-pyridine has a molecular weight of 204.07 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-ethoxy-1H-pyridine is sourced from PubChem (CID 146278372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).