2-[[(1S,5R)-3-bicyclo[3.2.1]octanyl]oxy]-6-bromopyridine

C13H16BrNO — CID 88878782

IUPAC2-[[(1S,5R)-3-bicyclo[3.2.1]octanyl]oxy]-6-bromopyridine
SMILESBrc1cccc(OC2C[C@H]3CC[C@@H](C2)C3)n1
InChIInChI=1S/C13H16BrNO/c14-12-2-1-3-13(15-12)16-11-7-9-4-5-10(6-9)8-11/h1-3,9-11H,4-8H2/t9-,10+,11?
InChIKeySCRPLOWHJWLUCF-ZACCUICWSA-N
MW282.18 g/mol
LogP3.80
Rot. Bonds2

About 2-[[(1S,5R)-3-bicyclo[3.2.1]octanyl]oxy]-6-bromopyridine

2-[[(1S,5R)-3-bicyclo[3.2.1]octanyl]oxy]-6-bromopyridine (PubChem CID 88878782) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 2-[[(1S,5R)-3-bicyclo[3.2.1]octanyl]oxy]-6-bromopyridine.

Molecular Properties

Compound Name2-[[(1S,5R)-3-bicyclo[3.2.1]octanyl]oxy]-6-bromopyridine
PubChem CID88878782
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name2-[[(1S,5R)-3-bicyclo[3.2.1]octanyl]oxy]-6-bromopyridine
SMILESBrc1cccc(OC2C[C@H]3CC[C@@H](C2)C3)n1
InChIInChI=1S/C13H16BrNO/c14-12-2-1-3-13(15-12)16-11-7-9-4-5-10(6-9)8-11/h1-3,9-11H,4-8H2/t9-,10+,11?
InChIKeySCRPLOWHJWLUCF-ZACCUICWSA-N
XLogP3.80
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5R)-3-bicyclo[3.2.1]octanyl]oxy]-6-bromopyridine?
The IUPAC name of 2-[[(1S,5R)-3-bicyclo[3.2.1]octanyl]oxy]-6-bromopyridine (CID 88878782) is 2-[[(1S,5R)-3-bicyclo[3.2.1]octanyl]oxy]-6-bromopyridine.
What is the SMILES notation for 2-[[(1S,5R)-3-bicyclo[3.2.1]octanyl]oxy]-6-bromopyridine?
The canonical SMILES for 2-[[(1S,5R)-3-bicyclo[3.2.1]octanyl]oxy]-6-bromopyridine is Brc1cccc(OC2C[C@H]3CC[C@@H](C2)C3)n1.
What is the InChIKey of 2-[[(1S,5R)-3-bicyclo[3.2.1]octanyl]oxy]-6-bromopyridine?
The InChIKey is SCRPLOWHJWLUCF-ZACCUICWSA-N. The full InChI is InChI=1S/C13H16BrNO/c14-12-2-1-3-13(15-12)16-11-7-9-4-5-10(6-9)8-11/h1-3,9-11H,4-8H2/t9-,10+,11?.
What are the key properties of 2-[[(1S,5R)-3-bicyclo[3.2.1]octanyl]oxy]-6-bromopyridine?
2-[[(1S,5R)-3-bicyclo[3.2.1]octanyl]oxy]-6-bromopyridine has a molecular weight of 282.18 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5R)-3-bicyclo[3.2.1]octanyl]oxy]-6-bromopyridine is sourced from PubChem (CID 88878782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).