6-bromo-2-cyclopropyl-3-[[(2S)-oxiran-2-yl]methyl]imidazo[4,5-b]pyridine

C12H12BrN3O — CID 97180397

IUPAC6-bromo-2-cyclopropyl-3-[[(2S)-oxiran-2-yl]methyl]imidazo[4,5-b]pyridine
SMILESBrc1cnc2c(c1)nc(C1CC1)n2C[C@H]1CO1
InChIInChI=1S/C12H12BrN3O/c13-8-3-10-12(14-4-8)16(5-9-6-17-9)11(15-10)7-1-2-7/h3-4,7,9H,1-2,5-6H2/t9-/m0/s1
InChIKeyQBCWFPZPQARHPW-VIFPVBQESA-N
MW294.15 g/mol
LogP2.47
Rot. Bonds3

About 6-bromo-2-cyclopropyl-3-[[(2S)-oxiran-2-yl]methyl]imidazo[4,5-b]pyridine

6-bromo-2-cyclopropyl-3-[[(2S)-oxiran-2-yl]methyl]imidazo[4,5-b]pyridine (PubChem CID 97180397) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 6-bromo-2-cyclopropyl-3-[[(2S)-oxiran-2-yl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name6-bromo-2-cyclopropyl-3-[[(2S)-oxiran-2-yl]methyl]imidazo[4,5-b]pyridine
PubChem CID97180397
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name6-bromo-2-cyclopropyl-3-[[(2S)-oxiran-2-yl]methyl]imidazo[4,5-b]pyridine
SMILESBrc1cnc2c(c1)nc(C1CC1)n2C[C@H]1CO1
InChIInChI=1S/C12H12BrN3O/c13-8-3-10-12(14-4-8)16(5-9-6-17-9)11(15-10)7-1-2-7/h3-4,7,9H,1-2,5-6H2/t9-/m0/s1
InChIKeyQBCWFPZPQARHPW-VIFPVBQESA-N
XLogP2.47
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclopropyl-3-[[(2S)-oxiran-2-yl]methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 6-bromo-2-cyclopropyl-3-[[(2S)-oxiran-2-yl]methyl]imidazo[4,5-b]pyridine (CID 97180397) is 6-bromo-2-cyclopropyl-3-[[(2S)-oxiran-2-yl]methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 6-bromo-2-cyclopropyl-3-[[(2S)-oxiran-2-yl]methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 6-bromo-2-cyclopropyl-3-[[(2S)-oxiran-2-yl]methyl]imidazo[4,5-b]pyridine is Brc1cnc2c(c1)nc(C1CC1)n2C[C@H]1CO1.
What is the InChIKey of 6-bromo-2-cyclopropyl-3-[[(2S)-oxiran-2-yl]methyl]imidazo[4,5-b]pyridine?
The InChIKey is QBCWFPZPQARHPW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12BrN3O/c13-8-3-10-12(14-4-8)16(5-9-6-17-9)11(15-10)7-1-2-7/h3-4,7,9H,1-2,5-6H2/t9-/m0/s1.
What are the key properties of 6-bromo-2-cyclopropyl-3-[[(2S)-oxiran-2-yl]methyl]imidazo[4,5-b]pyridine?
6-bromo-2-cyclopropyl-3-[[(2S)-oxiran-2-yl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 294.15 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclopropyl-3-[[(2S)-oxiran-2-yl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 97180397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).