ethyl 2-[6-(bromomethyl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]acetate

C11H12BrN3O3 — CID 91612232

IUPACethyl 2-[6-(bromomethyl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)[nH]c2cc(CBr)cnc21
InChIInChI=1S/C11H12BrN3O3/c1-2-18-9(16)6-15-10-8(14-11(15)17)3-7(4-12)5-13-10/h3,5H,2,4,6H2,1H3,(H,14,17)
InChIKeyOZASKOHIFKDPMN-UHFFFAOYSA-N
MW314.14 g/mol
LogP1.18
Rot. Bonds4

About ethyl 2-[6-(bromomethyl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]acetate

ethyl 2-[6-(bromomethyl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]acetate (PubChem CID 91612232) has the molecular formula C11H12BrN3O3 and a molecular weight of 314.14 g/mol. Its IUPAC name is ethyl 2-[6-(bromomethyl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(bromomethyl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]acetate
PubChem CID91612232
Molecular FormulaC11H12BrN3O3
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Nameethyl 2-[6-(bromomethyl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)[nH]c2cc(CBr)cnc21
InChIInChI=1S/C11H12BrN3O3/c1-2-18-9(16)6-15-10-8(14-11(15)17)3-7(4-12)5-13-10/h3,5H,2,4,6H2,1H3,(H,14,17)
InChIKeyOZASKOHIFKDPMN-UHFFFAOYSA-N
XLogP1.18
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 2-[6-(bromomethyl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]acetate?
The IUPAC name of ethyl 2-[6-(bromomethyl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]acetate (CID 91612232) is ethyl 2-[6-(bromomethyl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(bromomethyl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-(bromomethyl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]acetate is CCOC(=O)Cn1c(=O)[nH]c2cc(CBr)cnc21.
What is the InChIKey of ethyl 2-[6-(bromomethyl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]acetate?
The InChIKey is OZASKOHIFKDPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3/c1-2-18-9(16)6-15-10-8(14-11(15)17)3-7(4-12)5-13-10/h3,5H,2,4,6H2,1H3,(H,14,17).
What are the key properties of ethyl 2-[6-(bromomethyl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]acetate?
ethyl 2-[6-(bromomethyl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]acetate has a molecular weight of 314.14 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(bromomethyl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]acetate is sourced from PubChem (CID 91612232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).