5-bromo-1-[2-(bromomethyl)-1,3-dioxan-5-yl]pyrrolo[2,3-b]pyridine

C12H12Br2N2O2 — CID 176562159

IUPAC5-bromo-1-[2-(bromomethyl)-1,3-dioxan-5-yl]pyrrolo[2,3-b]pyridine
SMILESBrCC1OCC(n2ccc3cc(Br)cnc32)CO1
InChIInChI=1S/C12H12Br2N2O2/c13-4-11-17-6-10(7-18-11)16-2-1-8-3-9(14)5-15-12(8)16/h1-3,5,10-11H,4,6-7H2
InChIKeyVGYBQVVBVWAWAW-UHFFFAOYSA-N
MW376.05 g/mol
LogP3.11
Rot. Bonds2

About 5-bromo-1-[2-(bromomethyl)-1,3-dioxan-5-yl]pyrrolo[2,3-b]pyridine

5-bromo-1-[2-(bromomethyl)-1,3-dioxan-5-yl]pyrrolo[2,3-b]pyridine (PubChem CID 176562159) has the molecular formula C12H12Br2N2O2 and a molecular weight of 376.05 g/mol. Its IUPAC name is 5-bromo-1-[2-(bromomethyl)-1,3-dioxan-5-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-1-[2-(bromomethyl)-1,3-dioxan-5-yl]pyrrolo[2,3-b]pyridine
PubChem CID176562159
Molecular FormulaC12H12Br2N2O2
Molecular Weight376.05 g/mol
Exact Mass373.93
IUPAC Name5-bromo-1-[2-(bromomethyl)-1,3-dioxan-5-yl]pyrrolo[2,3-b]pyridine
SMILESBrCC1OCC(n2ccc3cc(Br)cnc32)CO1
InChIInChI=1S/C12H12Br2N2O2/c13-4-11-17-6-10(7-18-11)16-2-1-8-3-9(14)5-15-12(8)16/h1-3,5,10-11H,4,6-7H2
InChIKeyVGYBQVVBVWAWAW-UHFFFAOYSA-N
XLogP3.11
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.05
LogP ≤ 53.11
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

5-bromo-1-[4-(methoxymethyl)cyclohexyl]pyrrolo[2,3-b]pyridine
CID 176562674
1-(azetidin-3-ylmethyl)-5-bromopyrrolo[2,3-b]pyridine
CID 117223802
2-(5-bromopyrrolo[2,3-b]pyridin-1-yl)ethanamine
CID 117223836
5-methyl-1-piperidin-4-ylpyrrolo[2,3-b]pyridine
CID 117223788
2-(5-bromopyrrolo[2,3-b]pyridin-1-yl)acetaldehyde
CID 117223786
5-bromo-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine
CID 118508217
3-(5-bromopyrrolo[2,3-b]pyridin-1-yl)propan-1-amine
CID 117223845
1-(5-bromopyrrolo[2,3-b]pyridin-1-yl)-N-methylethanamine
CID 117223825
5-bromo-1-pyridin-2-ylpyrrolo[2,3-b]pyridine
CID 66575319
5-bromo-1-(pyrrolidin-2-ylmethyl)pyrrolo[2,3-b]pyridine
CID 117223794
[2-(5-bromopyrrolo[2,3-b]pyridin-1-yl)phenyl]methanol
CID 155930864
tert-butyl 4-[[5-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dioxan-2-yl]methyl]piperazine-1-carboxylate
CID 176562098

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(bromomethyl)-1,3-dioxan-5-yl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-1-[2-(bromomethyl)-1,3-dioxan-5-yl]pyrrolo[2,3-b]pyridine (CID 176562159) is 5-bromo-1-[2-(bromomethyl)-1,3-dioxan-5-yl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-1-[2-(bromomethyl)-1,3-dioxan-5-yl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-1-[2-(bromomethyl)-1,3-dioxan-5-yl]pyrrolo[2,3-b]pyridine is BrCC1OCC(n2ccc3cc(Br)cnc32)CO1.
What is the InChIKey of 5-bromo-1-[2-(bromomethyl)-1,3-dioxan-5-yl]pyrrolo[2,3-b]pyridine?
The InChIKey is VGYBQVVBVWAWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2N2O2/c13-4-11-17-6-10(7-18-11)16-2-1-8-3-9(14)5-15-12(8)16/h1-3,5,10-11H,4,6-7H2.
What are the key properties of 5-bromo-1-[2-(bromomethyl)-1,3-dioxan-5-yl]pyrrolo[2,3-b]pyridine?
5-bromo-1-[2-(bromomethyl)-1,3-dioxan-5-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 376.05 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(bromomethyl)-1,3-dioxan-5-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 176562159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).