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

C13H6BrCl4N3 — CID 107791834

IUPAC3-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridine
SMILESClCc1nc2cc(Cl)cnc2n1-c1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H6BrCl4N3/c14-7-1-2-9(12(18)11(7)17)21-10(4-15)20-8-3-6(16)5-19-13(8)21/h1-3,5H,4H2
InChIKeyCXLWPQYDPRZQGD-UHFFFAOYSA-N
MW425.93 g/mol
LogP5.88
Rot. Bonds2

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

3-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridine (PubChem CID 107791834) has the molecular formula C13H6BrCl4N3 and a molecular weight of 425.93 g/mol. Its IUPAC name is 3-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridine
PubChem CID107791834
Molecular FormulaC13H6BrCl4N3
Molecular Weight425.93 g/mol
Exact Mass422.85
IUPAC Name3-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridine
SMILESClCc1nc2cc(Cl)cnc2n1-c1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H6BrCl4N3/c14-7-1-2-9(12(18)11(7)17)21-10(4-15)20-8-3-6(16)5-19-13(8)21/h1-3,5H,4H2
InChIKeyCXLWPQYDPRZQGD-UHFFFAOYSA-N
XLogP5.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.93
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 3-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridine (CID 107791834) is 3-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 3-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 3-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridine is ClCc1nc2cc(Cl)cnc2n1-c1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 3-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridine?
The InChIKey is CXLWPQYDPRZQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrCl4N3/c14-7-1-2-9(12(18)11(7)17)21-10(4-15)20-8-3-6(16)5-19-13(8)21/h1-3,5H,4H2.
What are the key properties of 3-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridine?
3-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridine has a molecular weight of 425.93 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 107791834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).