6-bromo-2-(chloromethyl)-3-(3-propoxypropyl)imidazo[4,5-b]pyridine

C13H17BrClN3O — CID 82944313

IUPAC6-bromo-2-(chloromethyl)-3-(3-propoxypropyl)imidazo[4,5-b]pyridine
SMILESCCCOCCCn1c(CCl)nc2cc(Br)cnc21
InChIInChI=1S/C13H17BrClN3O/c1-2-5-19-6-3-4-18-12(8-15)17-11-7-10(14)9-16-13(11)18/h7,9H,2-6,8H2,1H3
InChIKeyBUNHDTSLYMLXIX-UHFFFAOYSA-N
MW346.66 g/mol
LogP3.75
Rot. Bonds7

About 6-bromo-2-(chloromethyl)-3-(3-propoxypropyl)imidazo[4,5-b]pyridine

6-bromo-2-(chloromethyl)-3-(3-propoxypropyl)imidazo[4,5-b]pyridine (PubChem CID 82944313) has the molecular formula C13H17BrClN3O and a molecular weight of 346.66 g/mol. Its IUPAC name is 6-bromo-2-(chloromethyl)-3-(3-propoxypropyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name6-bromo-2-(chloromethyl)-3-(3-propoxypropyl)imidazo[4,5-b]pyridine
PubChem CID82944313
Molecular FormulaC13H17BrClN3O
Molecular Weight346.66 g/mol
Exact Mass345.02
IUPAC Name6-bromo-2-(chloromethyl)-3-(3-propoxypropyl)imidazo[4,5-b]pyridine
SMILESCCCOCCCn1c(CCl)nc2cc(Br)cnc21
InChIInChI=1S/C13H17BrClN3O/c1-2-5-19-6-3-4-18-12(8-15)17-11-7-10(14)9-16-13(11)18/h7,9H,2-6,8H2,1H3
InChIKeyBUNHDTSLYMLXIX-UHFFFAOYSA-N
XLogP3.75
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.66
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(chloromethyl)-3-(3-propoxypropyl)imidazo[4,5-b]pyridine?
The IUPAC name of 6-bromo-2-(chloromethyl)-3-(3-propoxypropyl)imidazo[4,5-b]pyridine (CID 82944313) is 6-bromo-2-(chloromethyl)-3-(3-propoxypropyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 6-bromo-2-(chloromethyl)-3-(3-propoxypropyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 6-bromo-2-(chloromethyl)-3-(3-propoxypropyl)imidazo[4,5-b]pyridine is CCCOCCCn1c(CCl)nc2cc(Br)cnc21.
What is the InChIKey of 6-bromo-2-(chloromethyl)-3-(3-propoxypropyl)imidazo[4,5-b]pyridine?
The InChIKey is BUNHDTSLYMLXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN3O/c1-2-5-19-6-3-4-18-12(8-15)17-11-7-10(14)9-16-13(11)18/h7,9H,2-6,8H2,1H3.
What are the key properties of 6-bromo-2-(chloromethyl)-3-(3-propoxypropyl)imidazo[4,5-b]pyridine?
6-bromo-2-(chloromethyl)-3-(3-propoxypropyl)imidazo[4,5-b]pyridine has a molecular weight of 346.66 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(chloromethyl)-3-(3-propoxypropyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 82944313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).