2-(chloromethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine

C14H18ClN3O — CID 81136393

IUPAC2-(chloromethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(CCl)n(CC3CCCOC3)c2n1
InChIInChI=1S/C14H18ClN3O/c1-10-4-5-12-14(16-10)18(13(7-15)17-12)8-11-3-2-6-19-9-11/h4-5,11H,2-3,6-9H2,1H3
InChIKeyAIAJYVHOPOHURH-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.91
Rot. Bonds3

About 2-(chloromethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine

2-(chloromethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine (PubChem CID 81136393) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(chloromethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine
PubChem CID81136393
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name2-(chloromethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(CCl)n(CC3CCCOC3)c2n1
InChIInChI=1S/C14H18ClN3O/c1-10-4-5-12-14(16-10)18(13(7-15)17-12)8-11-3-2-6-19-9-11/h4-5,11H,2-3,6-9H2,1H3
InChIKeyAIAJYVHOPOHURH-UHFFFAOYSA-N
XLogP2.91
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.91
H-Bond Donors ≤ 50
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 2-(chloromethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(chloromethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine (CID 81136393) is 2-(chloromethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(chloromethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(chloromethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine is Cc1ccc2nc(CCl)n(CC3CCCOC3)c2n1.
What is the InChIKey of 2-(chloromethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine?
The InChIKey is AIAJYVHOPOHURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-10-4-5-12-14(16-10)18(13(7-15)17-12)8-11-3-2-6-19-9-11/h4-5,11H,2-3,6-9H2,1H3.
What are the key properties of 2-(chloromethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine?
2-(chloromethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine has a molecular weight of 279.77 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 81136393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).