6-bromo-2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine

C11H11BrClN3O — CID 164601856

IUPAC6-bromo-2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine
SMILESClCc1nc2ncc(Br)cc2n1C[C@@H]1CCO1
InChIInChI=1S/C11H11BrClN3O/c12-7-3-9-11(14-5-7)15-10(4-13)16(9)6-8-1-2-17-8/h3,5,8H,1-2,4,6H2/t8-/m0/s1
InChIKeyMCZWYUYUWBZAQX-QMMMGPOBSA-N
MW316.59 g/mol
LogP2.72
Rot. Bonds3

About 6-bromo-2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine

6-bromo-2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine (PubChem CID 164601856) has the molecular formula C11H11BrClN3O and a molecular weight of 316.59 g/mol. Its IUPAC name is 6-bromo-2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name6-bromo-2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine
PubChem CID164601856
Molecular FormulaC11H11BrClN3O
Molecular Weight316.59 g/mol
Exact Mass314.98
IUPAC Name6-bromo-2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine
SMILESClCc1nc2ncc(Br)cc2n1C[C@@H]1CCO1
InChIInChI=1S/C11H11BrClN3O/c12-7-3-9-11(14-5-7)15-10(4-13)16(9)6-8-1-2-17-8/h3,5,8H,1-2,4,6H2/t8-/m0/s1
InChIKeyMCZWYUYUWBZAQX-QMMMGPOBSA-N
XLogP2.72
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.59
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-bromo-2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 6-bromo-2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine (CID 164601856) is 6-bromo-2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 6-bromo-2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 6-bromo-2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine is ClCc1nc2ncc(Br)cc2n1C[C@@H]1CCO1.
What is the InChIKey of 6-bromo-2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine?
The InChIKey is MCZWYUYUWBZAQX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11BrClN3O/c12-7-3-9-11(14-5-7)15-10(4-13)16(9)6-8-1-2-17-8/h3,5,8H,1-2,4,6H2/t8-/m0/s1.
What are the key properties of 6-bromo-2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine?
6-bromo-2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 316.59 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 164601856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).