3-bromo-3,3a,4,7-tetrahydro-2H-pyrrolo[2,3-b]pyridine

C7H9BrN2 — CID 70262138

IUPAC3-bromo-3,3a,4,7-tetrahydro-2H-pyrrolo[2,3-b]pyridine
SMILESBrC1CN=C2NC=CCC21
InChIInChI=1S/C7H9BrN2/c8-6-4-10-7-5(6)2-1-3-9-7/h1,3,5-6H,2,4H2,(H,9,10)
InChIKeyIWCPYZIEHJDATL-UHFFFAOYSA-N
MW201.07 g/mol
LogP1.29
Rot. Bonds

About 3-bromo-3,3a,4,7-tetrahydro-2H-pyrrolo[2,3-b]pyridine

3-bromo-3,3a,4,7-tetrahydro-2H-pyrrolo[2,3-b]pyridine (PubChem CID 70262138) has the molecular formula C7H9BrN2 and a molecular weight of 201.07 g/mol. Its IUPAC name is 3-bromo-3,3a,4,7-tetrahydro-2H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-bromo-3,3a,4,7-tetrahydro-2H-pyrrolo[2,3-b]pyridine
PubChem CID70262138
Molecular FormulaC7H9BrN2
Molecular Weight201.07 g/mol
Exact Mass199.99
IUPAC Name3-bromo-3,3a,4,7-tetrahydro-2H-pyrrolo[2,3-b]pyridine
SMILESBrC1CN=C2NC=CCC21
InChIInChI=1S/C7H9BrN2/c8-6-4-10-7-5(6)2-1-3-9-7/h1,3,5-6H,2,4H2,(H,9,10)
InChIKeyIWCPYZIEHJDATL-UHFFFAOYSA-N
XLogP1.29
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.07
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-bromo-3,3a,4,7-tetrahydro-2H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-bromo-3,3a,4,7-tetrahydro-2H-pyrrolo[2,3-b]pyridine (CID 70262138) is 3-bromo-3,3a,4,7-tetrahydro-2H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-bromo-3,3a,4,7-tetrahydro-2H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-bromo-3,3a,4,7-tetrahydro-2H-pyrrolo[2,3-b]pyridine is BrC1CN=C2NC=CCC21.
What is the InChIKey of 3-bromo-3,3a,4,7-tetrahydro-2H-pyrrolo[2,3-b]pyridine?
The InChIKey is IWCPYZIEHJDATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2/c8-6-4-10-7-5(6)2-1-3-9-7/h1,3,5-6H,2,4H2,(H,9,10).
What are the key properties of 3-bromo-3,3a,4,7-tetrahydro-2H-pyrrolo[2,3-b]pyridine?
3-bromo-3,3a,4,7-tetrahydro-2H-pyrrolo[2,3-b]pyridine has a molecular weight of 201.07 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3,3a,4,7-tetrahydro-2H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 70262138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).