2-(bromomethyl)-5-chloro-7-methyl-[1,3]oxazolo[5,4-b]pyridine

C8H6BrClN2O — CID 169206476

IUPAC2-(bromomethyl)-5-chloro-7-methyl-[1,3]oxazolo[5,4-b]pyridine
SMILESCc1cc(Cl)nc2oc(CBr)nc12
InChIInChI=1S/C8H6BrClN2O/c1-4-2-5(10)11-8-7(4)12-6(3-9)13-8/h2H,3H2,1H3
InChIKeyYACOHNFXYGTNRN-UHFFFAOYSA-N
MW261.51 g/mol
LogP3.08
Rot. Bonds1

About 2-(bromomethyl)-5-chloro-7-methyl-[1,3]oxazolo[5,4-b]pyridine

2-(bromomethyl)-5-chloro-7-methyl-[1,3]oxazolo[5,4-b]pyridine (PubChem CID 169206476) has the molecular formula C8H6BrClN2O and a molecular weight of 261.51 g/mol. Its IUPAC name is 2-(bromomethyl)-5-chloro-7-methyl-[1,3]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-(bromomethyl)-5-chloro-7-methyl-[1,3]oxazolo[5,4-b]pyridine
PubChem CID169206476
Molecular FormulaC8H6BrClN2O
Molecular Weight261.51 g/mol
Exact Mass259.94
IUPAC Name2-(bromomethyl)-5-chloro-7-methyl-[1,3]oxazolo[5,4-b]pyridine
SMILESCc1cc(Cl)nc2oc(CBr)nc12
InChIInChI=1S/C8H6BrClN2O/c1-4-2-5(10)11-8-7(4)12-6(3-9)13-8/h2H,3H2,1H3
InChIKeyYACOHNFXYGTNRN-UHFFFAOYSA-N
XLogP3.08
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.51
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-chloro-7-methyl-[1,3]oxazolo[5,4-b]pyridine?
The IUPAC name of 2-(bromomethyl)-5-chloro-7-methyl-[1,3]oxazolo[5,4-b]pyridine (CID 169206476) is 2-(bromomethyl)-5-chloro-7-methyl-[1,3]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 2-(bromomethyl)-5-chloro-7-methyl-[1,3]oxazolo[5,4-b]pyridine?
The canonical SMILES for 2-(bromomethyl)-5-chloro-7-methyl-[1,3]oxazolo[5,4-b]pyridine is Cc1cc(Cl)nc2oc(CBr)nc12.
What is the InChIKey of 2-(bromomethyl)-5-chloro-7-methyl-[1,3]oxazolo[5,4-b]pyridine?
The InChIKey is YACOHNFXYGTNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN2O/c1-4-2-5(10)11-8-7(4)12-6(3-9)13-8/h2H,3H2,1H3.
What are the key properties of 2-(bromomethyl)-5-chloro-7-methyl-[1,3]oxazolo[5,4-b]pyridine?
2-(bromomethyl)-5-chloro-7-methyl-[1,3]oxazolo[5,4-b]pyridine has a molecular weight of 261.51 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-chloro-7-methyl-[1,3]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 169206476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).