3-bromo-1,2,3,5-tetrahydroindolizine

C8H10BrN — CID 140516211

IUPAC3-bromo-1,2,3,5-tetrahydroindolizine
SMILESBrC1CCC2=CC=CCN21
InChIInChI=1S/C8H10BrN/c9-8-5-4-7-3-1-2-6-10(7)8/h1-3,8H,4-6H2
InChIKeyVLKLHGWZTYKRRF-UHFFFAOYSA-N
MW200.08 g/mol
LogP2.26
Rot. Bonds

About 3-bromo-1,2,3,5-tetrahydroindolizine

3-bromo-1,2,3,5-tetrahydroindolizine (PubChem CID 140516211) has the molecular formula C8H10BrN and a molecular weight of 200.08 g/mol. Its IUPAC name is 3-bromo-1,2,3,5-tetrahydroindolizine.

Molecular Properties

Compound Name3-bromo-1,2,3,5-tetrahydroindolizine
PubChem CID140516211
Molecular FormulaC8H10BrN
Molecular Weight200.08 g/mol
Exact Mass199.00
IUPAC Name3-bromo-1,2,3,5-tetrahydroindolizine
SMILESBrC1CCC2=CC=CCN21
InChIInChI=1S/C8H10BrN/c9-8-5-4-7-3-1-2-6-10(7)8/h1-3,8H,4-6H2
InChIKeyVLKLHGWZTYKRRF-UHFFFAOYSA-N
XLogP2.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.08
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,2,3,5-tetrahydroindolizine?
The IUPAC name of 3-bromo-1,2,3,5-tetrahydroindolizine (CID 140516211) is 3-bromo-1,2,3,5-tetrahydroindolizine.
What is the SMILES notation for 3-bromo-1,2,3,5-tetrahydroindolizine?
The canonical SMILES for 3-bromo-1,2,3,5-tetrahydroindolizine is BrC1CCC2=CC=CCN21.
What is the InChIKey of 3-bromo-1,2,3,5-tetrahydroindolizine?
The InChIKey is VLKLHGWZTYKRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN/c9-8-5-4-7-3-1-2-6-10(7)8/h1-3,8H,4-6H2.
What are the key properties of 3-bromo-1,2,3,5-tetrahydroindolizine?
3-bromo-1,2,3,5-tetrahydroindolizine has a molecular weight of 200.08 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,2,3,5-tetrahydroindolizine is sourced from PubChem (CID 140516211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).