2-(chloromethyl)-7-methyl-3-(oxolan-3-yl)imidazo[4,5-b]pyridine

C12H14ClN3O — CID 80714235

IUPAC2-(chloromethyl)-7-methyl-3-(oxolan-3-yl)imidazo[4,5-b]pyridine
SMILESCc1ccnc2c1nc(CCl)n2C1CCOC1
InChIInChI=1S/C12H14ClN3O/c1-8-2-4-14-12-11(8)15-10(6-13)16(12)9-3-5-17-7-9/h2,4,9H,3,5-7H2,1H3
InChIKeyDLRDJTZUCADKLM-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.44
Rot. Bonds2

About 2-(chloromethyl)-7-methyl-3-(oxolan-3-yl)imidazo[4,5-b]pyridine

2-(chloromethyl)-7-methyl-3-(oxolan-3-yl)imidazo[4,5-b]pyridine (PubChem CID 80714235) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-(chloromethyl)-7-methyl-3-(oxolan-3-yl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(chloromethyl)-7-methyl-3-(oxolan-3-yl)imidazo[4,5-b]pyridine
PubChem CID80714235
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-(chloromethyl)-7-methyl-3-(oxolan-3-yl)imidazo[4,5-b]pyridine
SMILESCc1ccnc2c1nc(CCl)n2C1CCOC1
InChIInChI=1S/C12H14ClN3O/c1-8-2-4-14-12-11(8)15-10(6-13)16(12)9-3-5-17-7-9/h2,4,9H,3,5-7H2,1H3
InChIKeyDLRDJTZUCADKLM-UHFFFAOYSA-N
XLogP2.44
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.44
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)-7-methyl-3-(oxolan-3-yl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(chloromethyl)-7-methyl-3-(oxolan-3-yl)imidazo[4,5-b]pyridine (CID 80714235) is 2-(chloromethyl)-7-methyl-3-(oxolan-3-yl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(chloromethyl)-7-methyl-3-(oxolan-3-yl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(chloromethyl)-7-methyl-3-(oxolan-3-yl)imidazo[4,5-b]pyridine is Cc1ccnc2c1nc(CCl)n2C1CCOC1.
What is the InChIKey of 2-(chloromethyl)-7-methyl-3-(oxolan-3-yl)imidazo[4,5-b]pyridine?
The InChIKey is DLRDJTZUCADKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-8-2-4-14-12-11(8)15-10(6-13)16(12)9-3-5-17-7-9/h2,4,9H,3,5-7H2,1H3.
What are the key properties of 2-(chloromethyl)-7-methyl-3-(oxolan-3-yl)imidazo[4,5-b]pyridine?
2-(chloromethyl)-7-methyl-3-(oxolan-3-yl)imidazo[4,5-b]pyridine has a molecular weight of 251.72 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-7-methyl-3-(oxolan-3-yl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 80714235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).