4-bromocyclohexene;2-pyridin-3-ylpyridine

C16H17BrN2 — CID 175330068

IUPAC4-bromocyclohexene;2-pyridin-3-ylpyridine
SMILESBrC1CC=CCC1.c1ccc(-c2cccnc2)nc1
InChIInChI=1S/C10H8N2.C6H9Br/c1-2-7-12-10(5-1)9-4-3-6-11-8-9;7-6-4-2-1-3-5-6/h1-8H;1-2,6H,3-5H2
InChIKeyUXRAERFTQIJLJI-UHFFFAOYSA-N
MW317.23 g/mol
LogP4.63
Rot. Bonds1

About 4-bromocyclohexene;2-pyridin-3-ylpyridine

4-bromocyclohexene;2-pyridin-3-ylpyridine (PubChem CID 175330068) has the molecular formula C16H17BrN2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 4-bromocyclohexene;2-pyridin-3-ylpyridine.

Molecular Properties

Compound Name4-bromocyclohexene;2-pyridin-3-ylpyridine
PubChem CID175330068
Molecular FormulaC16H17BrN2
Molecular Weight317.23 g/mol
Exact Mass316.06
IUPAC Name4-bromocyclohexene;2-pyridin-3-ylpyridine
SMILESBrC1CC=CCC1.c1ccc(-c2cccnc2)nc1
InChIInChI=1S/C10H8N2.C6H9Br/c1-2-7-12-10(5-1)9-4-3-6-11-8-9;7-6-4-2-1-3-5-6/h1-8H;1-2,6H,3-5H2
InChIKeyUXRAERFTQIJLJI-UHFFFAOYSA-N
XLogP4.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromocyclohexene;2-pyridin-3-ylpyridine?
The IUPAC name of 4-bromocyclohexene;2-pyridin-3-ylpyridine (CID 175330068) is 4-bromocyclohexene;2-pyridin-3-ylpyridine.
What is the SMILES notation for 4-bromocyclohexene;2-pyridin-3-ylpyridine?
The canonical SMILES for 4-bromocyclohexene;2-pyridin-3-ylpyridine is BrC1CC=CCC1.c1ccc(-c2cccnc2)nc1.
What is the InChIKey of 4-bromocyclohexene;2-pyridin-3-ylpyridine?
The InChIKey is UXRAERFTQIJLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.C6H9Br/c1-2-7-12-10(5-1)9-4-3-6-11-8-9;7-6-4-2-1-3-5-6/h1-8H;1-2,6H,3-5H2.
What are the key properties of 4-bromocyclohexene;2-pyridin-3-ylpyridine?
4-bromocyclohexene;2-pyridin-3-ylpyridine has a molecular weight of 317.23 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromocyclohexene;2-pyridin-3-ylpyridine is sourced from PubChem (CID 175330068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).