ethyl 2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]acetate

C12H13BrClN3O2 — CID 79302535

IUPACethyl 2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]acetate
SMILESCCOC(=O)Cn1c(CCCl)nc2cc(Br)cnc21
InChIInChI=1S/C12H13BrClN3O2/c1-2-19-11(18)7-17-10(3-4-14)16-9-5-8(13)6-15-12(9)17/h5-6H,2-4,7H2,1H3
InChIKeyHHURNSUXEYMOJP-UHFFFAOYSA-N
MW346.61 g/mol
LogP2.54
Rot. Bonds5

About ethyl 2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]acetate

ethyl 2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]acetate (PubChem CID 79302535) has the molecular formula C12H13BrClN3O2 and a molecular weight of 346.61 g/mol. Its IUPAC name is ethyl 2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]acetate
PubChem CID79302535
Molecular FormulaC12H13BrClN3O2
Molecular Weight346.61 g/mol
Exact Mass344.99
IUPAC Nameethyl 2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]acetate
SMILESCCOC(=O)Cn1c(CCCl)nc2cc(Br)cnc21
InChIInChI=1S/C12H13BrClN3O2/c1-2-19-11(18)7-17-10(3-4-14)16-9-5-8(13)6-15-12(9)17/h5-6H,2-4,7H2,1H3
InChIKeyHHURNSUXEYMOJP-UHFFFAOYSA-N
XLogP2.54
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.61
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]acetate
CID 60810829
ethyl 2-(6-bromo-2-phenylimidazo[4,5-b]pyridin-3-yl)acetate
CID 139049407
ethyl 2-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]acetate
CID 81136384
6-bromo-2-(2-chloroethyl)-3-(3-ethoxypropyl)imidazo[4,5-b]pyridine
CID 79302095
6-bromo-2-(2-chloroethyl)-3-(2-methylpropyl)imidazo[4,5-b]pyridine
CID 79302094
2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N,N-dimethylacetamide
CID 79302530
6-bromo-2-(2-chloroethyl)-3-(3-methyl-2-propan-2-ylbutyl)imidazo[4,5-b]pyridine
CID 102906922
N-[2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-N-methylpropan-2-amine
CID 79302404
3-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-N,N-diethylpropan-1-amine
CID 79280592
2-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]-N-propylacetamide
CID 79301647
2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-propylacetamide
CID 79302461
5-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3-methyl-1,2-oxazole
CID 79302970

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]acetate?
The IUPAC name of ethyl 2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]acetate (CID 79302535) is ethyl 2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]acetate is CCOC(=O)Cn1c(CCCl)nc2cc(Br)cnc21.
What is the InChIKey of ethyl 2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]acetate?
The InChIKey is HHURNSUXEYMOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O2/c1-2-19-11(18)7-17-10(3-4-14)16-9-5-8(13)6-15-12(9)17/h5-6H,2-4,7H2,1H3.
What are the key properties of ethyl 2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]acetate?
ethyl 2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]acetate has a molecular weight of 346.61 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]acetate is sourced from PubChem (CID 79302535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).