3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one

C13H14BrClN4O — CID 106259196

IUPAC3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one
SMILESCC(Cl)c1nc2cc(Br)cnc2n1C1CCN(C)C1=O
InChIInChI=1S/C13H14BrClN4O/c1-7(15)11-17-9-5-8(14)6-16-12(9)19(11)10-3-4-18(2)13(10)20/h5-7,10H,3-4H2,1-2H3
InChIKeyDAEAXFWDOFAFBR-UHFFFAOYSA-N
MW357.64 g/mol
LogP2.90
Rot. Bonds2

About 3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one

3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one (PubChem CID 106259196) has the molecular formula C13H14BrClN4O and a molecular weight of 357.64 g/mol. Its IUPAC name is 3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one
PubChem CID106259196
Molecular FormulaC13H14BrClN4O
Molecular Weight357.64 g/mol
Exact Mass356.00
IUPAC Name3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one
SMILESCC(Cl)c1nc2cc(Br)cnc2n1C1CCN(C)C1=O
InChIInChI=1S/C13H14BrClN4O/c1-7(15)11-17-9-5-8(14)6-16-12(9)19(11)10-3-4-18(2)13(10)20/h5-7,10H,3-4H2,1-2H3
InChIKeyDAEAXFWDOFAFBR-UHFFFAOYSA-N
XLogP2.90
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.64
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-2,6-dione
CID 79279739
6-bromo-2-(1-chloroethyl)-3-cycloheptylimidazo[4,5-b]pyridine
CID 79302816
3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide
CID 79302589
6-bromo-2-(1-chloroethyl)-3-(3-methylcyclopentyl)imidazo[4,5-b]pyridine
CID 114548514
6-bromo-2-(1-chloroethyl)-3-(oxolan-3-yl)imidazo[4,5-b]pyridine
CID 80713098
6-bromo-2-(1-chloroethyl)-3-(2-ethylcyclopropyl)imidazo[4,5-b]pyridine
CID 114109176
3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidin-2-one
CID 106259207
6-bromo-2-(1-chloroethyl)-3-(1-ethylpiperidin-3-yl)imidazo[4,5-b]pyridine
CID 79280245
2-(1-chloroethyl)-6-methyl-3-(2-methylcyclopentyl)imidazo[4,5-b]pyridine
CID 79305923
6-bromo-2-(1-chloroethyl)-3-(2-cyclopentyloxyethyl)imidazo[4,5-b]pyridine
CID 79279906
4-[2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 79278162
6-bromo-2-(1-chloroethyl)-3-pentan-3-ylimidazo[4,5-b]pyridine
CID 79302304

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one (CID 106259196) is 3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one is CC(Cl)c1nc2cc(Br)cnc2n1C1CCN(C)C1=O.
What is the InChIKey of 3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one?
The InChIKey is DAEAXFWDOFAFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN4O/c1-7(15)11-17-9-5-8(14)6-16-12(9)19(11)10-3-4-18(2)13(10)20/h5-7,10H,3-4H2,1-2H3.
What are the key properties of 3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one?
3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one has a molecular weight of 357.64 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 106259196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).