ethyl 3-[2-(chloromethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]propanoate

C13H16ClN3O2 — CID 79293015

IUPACethyl 3-[2-(chloromethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]propanoate
SMILESCCOC(=O)CCn1c(CCl)nc2c(C)ccnc21
InChIInChI=1S/C13H16ClN3O2/c1-3-19-11(18)5-7-17-10(8-14)16-12-9(2)4-6-15-13(12)17/h4,6H,3,5,7-8H2,1-2H3
InChIKeyBCTOTTAYGGQAKS-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.43
Rot. Bonds5

About ethyl 3-[2-(chloromethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]propanoate

ethyl 3-[2-(chloromethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]propanoate (PubChem CID 79293015) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is ethyl 3-[2-(chloromethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(chloromethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]propanoate
PubChem CID79293015
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Nameethyl 3-[2-(chloromethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]propanoate
SMILESCCOC(=O)CCn1c(CCl)nc2c(C)ccnc21
InChIInChI=1S/C13H16ClN3O2/c1-3-19-11(18)5-7-17-10(8-14)16-12-9(2)4-6-15-13(12)17/h4,6H,3,5,7-8H2,1-2H3
InChIKeyBCTOTTAYGGQAKS-UHFFFAOYSA-N
XLogP2.43
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.43
H-Bond Donors ≤ 50
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 3-[2-(chloromethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]propanoate?
The IUPAC name of ethyl 3-[2-(chloromethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]propanoate (CID 79293015) is ethyl 3-[2-(chloromethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(chloromethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(chloromethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]propanoate is CCOC(=O)CCn1c(CCl)nc2c(C)ccnc21.
What is the InChIKey of ethyl 3-[2-(chloromethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]propanoate?
The InChIKey is BCTOTTAYGGQAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-3-19-11(18)5-7-17-10(8-14)16-12-9(2)4-6-15-13(12)17/h4,6H,3,5,7-8H2,1-2H3.
What are the key properties of ethyl 3-[2-(chloromethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]propanoate?
ethyl 3-[2-(chloromethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]propanoate has a molecular weight of 281.74 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(chloromethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]propanoate is sourced from PubChem (CID 79293015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).