6-bromo-2-(1-chloroethyl)-3-(oxolan-3-yl)imidazo[4,5-b]pyridine

C12H13BrClN3O — CID 80713098

IUPAC6-bromo-2-(1-chloroethyl)-3-(oxolan-3-yl)imidazo[4,5-b]pyridine
SMILESCC(Cl)c1nc2cc(Br)cnc2n1C1CCOC1
InChIInChI=1S/C12H13BrClN3O/c1-7(14)11-16-10-4-8(13)5-15-12(10)17(11)9-2-3-18-6-9/h4-5,7,9H,2-3,6H2,1H3
InChIKeyGQLDZJNIPBVFLS-UHFFFAOYSA-N
MW330.61 g/mol
LogP3.45
Rot. Bonds2

About 6-bromo-2-(1-chloroethyl)-3-(oxolan-3-yl)imidazo[4,5-b]pyridine

6-bromo-2-(1-chloroethyl)-3-(oxolan-3-yl)imidazo[4,5-b]pyridine (PubChem CID 80713098) has the molecular formula C12H13BrClN3O and a molecular weight of 330.61 g/mol. Its IUPAC name is 6-bromo-2-(1-chloroethyl)-3-(oxolan-3-yl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name6-bromo-2-(1-chloroethyl)-3-(oxolan-3-yl)imidazo[4,5-b]pyridine
PubChem CID80713098
Molecular FormulaC12H13BrClN3O
Molecular Weight330.61 g/mol
Exact Mass328.99
IUPAC Name6-bromo-2-(1-chloroethyl)-3-(oxolan-3-yl)imidazo[4,5-b]pyridine
SMILESCC(Cl)c1nc2cc(Br)cnc2n1C1CCOC1
InChIInChI=1S/C12H13BrClN3O/c1-7(14)11-16-10-4-8(13)5-15-12(10)17(11)9-2-3-18-6-9/h4-5,7,9H,2-3,6H2,1H3
InChIKeyGQLDZJNIPBVFLS-UHFFFAOYSA-N
XLogP3.45
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 53.45
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 6-bromo-2-(1-chloroethyl)-3-(oxolan-3-yl)imidazo[4,5-b]pyridine?
The IUPAC name of 6-bromo-2-(1-chloroethyl)-3-(oxolan-3-yl)imidazo[4,5-b]pyridine (CID 80713098) is 6-bromo-2-(1-chloroethyl)-3-(oxolan-3-yl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 6-bromo-2-(1-chloroethyl)-3-(oxolan-3-yl)imidazo[4,5-b]pyridine?
The canonical SMILES for 6-bromo-2-(1-chloroethyl)-3-(oxolan-3-yl)imidazo[4,5-b]pyridine is CC(Cl)c1nc2cc(Br)cnc2n1C1CCOC1.
What is the InChIKey of 6-bromo-2-(1-chloroethyl)-3-(oxolan-3-yl)imidazo[4,5-b]pyridine?
The InChIKey is GQLDZJNIPBVFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O/c1-7(14)11-16-10-4-8(13)5-15-12(10)17(11)9-2-3-18-6-9/h4-5,7,9H,2-3,6H2,1H3.
What are the key properties of 6-bromo-2-(1-chloroethyl)-3-(oxolan-3-yl)imidazo[4,5-b]pyridine?
6-bromo-2-(1-chloroethyl)-3-(oxolan-3-yl)imidazo[4,5-b]pyridine has a molecular weight of 330.61 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1-chloroethyl)-3-(oxolan-3-yl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 80713098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).