methyl 2-(1-chloroethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylate

C10H10ClN3O2 — CID 104663584

IUPACmethyl 2-(1-chloroethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cnc2nc(C(C)Cl)[nH]c2c1
InChIInChI=1S/C10H10ClN3O2/c1-5(11)8-13-7-3-6(10(15)16-2)4-12-9(7)14-8/h3-5H,1-2H3,(H,12,13,14)
InChIKeyLSJJLXJRTSDGOM-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.04
Rot. Bonds2

About methyl 2-(1-chloroethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylate

methyl 2-(1-chloroethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylate (PubChem CID 104663584) has the molecular formula C10H10ClN3O2 and a molecular weight of 239.66 g/mol. Its IUPAC name is methyl 2-(1-chloroethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-chloroethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylate
PubChem CID104663584
Molecular FormulaC10H10ClN3O2
Molecular Weight239.66 g/mol
Exact Mass239.05
IUPAC Namemethyl 2-(1-chloroethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cnc2nc(C(C)Cl)[nH]c2c1
InChIInChI=1S/C10H10ClN3O2/c1-5(11)8-13-7-3-6(10(15)16-2)4-12-9(7)14-8/h3-5H,1-2H3,(H,12,13,14)
InChIKeyLSJJLXJRTSDGOM-UHFFFAOYSA-N
XLogP2.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.04
H-Bond Donors ≤ 51
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 methyl 2-(1-chloroethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylate?
The IUPAC name of methyl 2-(1-chloroethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylate (CID 104663584) is methyl 2-(1-chloroethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 2-(1-chloroethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 2-(1-chloroethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylate is COC(=O)c1cnc2nc(C(C)Cl)[nH]c2c1.
What is the InChIKey of methyl 2-(1-chloroethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylate?
The InChIKey is LSJJLXJRTSDGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2/c1-5(11)8-13-7-3-6(10(15)16-2)4-12-9(7)14-8/h3-5H,1-2H3,(H,12,13,14).
What are the key properties of methyl 2-(1-chloroethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylate?
methyl 2-(1-chloroethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylate has a molecular weight of 239.66 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-chloroethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylate is sourced from PubChem (CID 104663584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).