3-bromo-6-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[3,4-b]pyridin-5-one

C11H13BrN2O2 — CID 166662379

IUPAC3-bromo-6-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(C)(O)CN1Cc2ncc(Br)cc2C1=O
InChIInChI=1S/C11H13BrN2O2/c1-11(2,16)6-14-5-9-8(10(14)15)3-7(12)4-13-9/h3-4,16H,5-6H2,1-2H3
InChIKeyPJKHUMXCLBFDOP-UHFFFAOYSA-N
MW285.14 g/mol
LogP1.57
Rot. Bonds2

About 3-bromo-6-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[3,4-b]pyridin-5-one

3-bromo-6-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 166662379) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is 3-bromo-6-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-bromo-6-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID166662379
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name3-bromo-6-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(C)(O)CN1Cc2ncc(Br)cc2C1=O
InChIInChI=1S/C11H13BrN2O2/c1-11(2,16)6-14-5-9-8(10(14)15)3-7(12)4-13-9/h3-4,16H,5-6H2,1-2H3
InChIKeyPJKHUMXCLBFDOP-UHFFFAOYSA-N
XLogP1.57
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-bromo-6-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 166662379) is 3-bromo-6-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-bromo-6-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-bromo-6-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[3,4-b]pyridin-5-one is CC(C)(O)CN1Cc2ncc(Br)cc2C1=O.
What is the InChIKey of 3-bromo-6-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is PJKHUMXCLBFDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c1-11(2,16)6-14-5-9-8(10(14)15)3-7(12)4-13-9/h3-4,16H,5-6H2,1-2H3.
What are the key properties of 3-bromo-6-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
3-bromo-6-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 285.14 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 166662379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).