5-bromo-2-chloro-4-[[(1S,4R,5S)-1,5-dimethyl-4-tricyclo[3.3.0.02,8]octanyl]oxy]pyridine

C15H17BrClNO — CID 144721721

IUPAC5-bromo-2-chloro-4-[[(1S,4R,5S)-1,5-dimethyl-4-tricyclo[3.3.0.02,8]octanyl]oxy]pyridine
SMILESC[C@@]12C3CC[C@]1(C)[C@H](Oc1cc(Cl)ncc1Br)CC32
InChIInChI=1S/C15H17BrClNO/c1-14-4-3-8-9(15(8,14)2)5-12(14)19-11-6-13(17)18-7-10(11)16/h6-9,12H,3-5H2,1-2H3/t8?,9?,12-,14-,15+/m1/s1
InChIKeyCNWXTPAEPWOBSA-AGOSQYDDSA-N
MW342.66 g/mol
LogP4.70
Rot. Bonds2

About 5-bromo-2-chloro-4-[[(1S,4R,5S)-1,5-dimethyl-4-tricyclo[3.3.0.02,8]octanyl]oxy]pyridine

5-bromo-2-chloro-4-[[(1S,4R,5S)-1,5-dimethyl-4-tricyclo[3.3.0.02,8]octanyl]oxy]pyridine (PubChem CID 144721721) has the molecular formula C15H17BrClNO and a molecular weight of 342.66 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-[[(1S,4R,5S)-1,5-dimethyl-4-tricyclo[3.3.0.02,8]octanyl]oxy]pyridine.

Molecular Properties

Compound Name5-bromo-2-chloro-4-[[(1S,4R,5S)-1,5-dimethyl-4-tricyclo[3.3.0.02,8]octanyl]oxy]pyridine
PubChem CID144721721
Molecular FormulaC15H17BrClNO
Molecular Weight342.66 g/mol
Exact Mass341.02
IUPAC Name5-bromo-2-chloro-4-[[(1S,4R,5S)-1,5-dimethyl-4-tricyclo[3.3.0.02,8]octanyl]oxy]pyridine
SMILESC[C@@]12C3CC[C@]1(C)[C@H](Oc1cc(Cl)ncc1Br)CC32
InChIInChI=1S/C15H17BrClNO/c1-14-4-3-8-9(15(8,14)2)5-12(14)19-11-6-13(17)18-7-10(11)16/h6-9,12H,3-5H2,1-2H3/t8?,9?,12-,14-,15+/m1/s1
InChIKeyCNWXTPAEPWOBSA-AGOSQYDDSA-N
XLogP4.70
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.66
LogP ≤ 54.70
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 5-bromo-2-chloro-4-[[(1S,4R,5S)-1,5-dimethyl-4-tricyclo[3.3.0.02,8]octanyl]oxy]pyridine?
The IUPAC name of 5-bromo-2-chloro-4-[[(1S,4R,5S)-1,5-dimethyl-4-tricyclo[3.3.0.02,8]octanyl]oxy]pyridine (CID 144721721) is 5-bromo-2-chloro-4-[[(1S,4R,5S)-1,5-dimethyl-4-tricyclo[3.3.0.02,8]octanyl]oxy]pyridine.
What is the SMILES notation for 5-bromo-2-chloro-4-[[(1S,4R,5S)-1,5-dimethyl-4-tricyclo[3.3.0.02,8]octanyl]oxy]pyridine?
The canonical SMILES for 5-bromo-2-chloro-4-[[(1S,4R,5S)-1,5-dimethyl-4-tricyclo[3.3.0.02,8]octanyl]oxy]pyridine is C[C@@]12C3CC[C@]1(C)[C@H](Oc1cc(Cl)ncc1Br)CC32.
What is the InChIKey of 5-bromo-2-chloro-4-[[(1S,4R,5S)-1,5-dimethyl-4-tricyclo[3.3.0.02,8]octanyl]oxy]pyridine?
The InChIKey is CNWXTPAEPWOBSA-AGOSQYDDSA-N. The full InChI is InChI=1S/C15H17BrClNO/c1-14-4-3-8-9(15(8,14)2)5-12(14)19-11-6-13(17)18-7-10(11)16/h6-9,12H,3-5H2,1-2H3/t8?,9?,12-,14-,15+/m1/s1.
What are the key properties of 5-bromo-2-chloro-4-[[(1S,4R,5S)-1,5-dimethyl-4-tricyclo[3.3.0.02,8]octanyl]oxy]pyridine?
5-bromo-2-chloro-4-[[(1S,4R,5S)-1,5-dimethyl-4-tricyclo[3.3.0.02,8]octanyl]oxy]pyridine has a molecular weight of 342.66 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-4-[[(1S,4R,5S)-1,5-dimethyl-4-tricyclo[3.3.0.02,8]octanyl]oxy]pyridine is sourced from PubChem (CID 144721721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).