3-(3-bromo-1-adamantyl)pyridine

C15H18BrN — CID 142648168

IUPAC3-(3-bromo-1-adamantyl)pyridine
SMILESBrC12CC3CC(C1)CC(c1cccnc1)(C3)C2
InChIInChI=1S/C15H18BrN/c16-15-7-11-4-12(8-15)6-14(5-11,10-15)13-2-1-3-17-9-13/h1-3,9,11-12H,4-8,10H2
InChIKeyMRMHQJZLUUPGOB-UHFFFAOYSA-N
MW292.22 g/mol
LogP4.07
Rot. Bonds1

About 3-(3-bromo-1-adamantyl)pyridine

3-(3-bromo-1-adamantyl)pyridine (PubChem CID 142648168) has the molecular formula C15H18BrN and a molecular weight of 292.22 g/mol. Its IUPAC name is 3-(3-bromo-1-adamantyl)pyridine.

Molecular Properties

Compound Name3-(3-bromo-1-adamantyl)pyridine
PubChem CID142648168
Molecular FormulaC15H18BrN
Molecular Weight292.22 g/mol
Exact Mass291.06
IUPAC Name3-(3-bromo-1-adamantyl)pyridine
SMILESBrC12CC3CC(C1)CC(c1cccnc1)(C3)C2
InChIInChI=1S/C15H18BrN/c16-15-7-11-4-12(8-15)6-14(5-11,10-15)13-2-1-3-17-9-13/h1-3,9,11-12H,4-8,10H2
InChIKeyMRMHQJZLUUPGOB-UHFFFAOYSA-N
XLogP4.07
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3-bromo-1-adamantyl)pyridine?
The IUPAC name of 3-(3-bromo-1-adamantyl)pyridine (CID 142648168) is 3-(3-bromo-1-adamantyl)pyridine.
What is the SMILES notation for 3-(3-bromo-1-adamantyl)pyridine?
The canonical SMILES for 3-(3-bromo-1-adamantyl)pyridine is BrC12CC3CC(C1)CC(c1cccnc1)(C3)C2.
What is the InChIKey of 3-(3-bromo-1-adamantyl)pyridine?
The InChIKey is MRMHQJZLUUPGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN/c16-15-7-11-4-12(8-15)6-14(5-11,10-15)13-2-1-3-17-9-13/h1-3,9,11-12H,4-8,10H2.
What are the key properties of 3-(3-bromo-1-adamantyl)pyridine?
3-(3-bromo-1-adamantyl)pyridine has a molecular weight of 292.22 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1-adamantyl)pyridine is sourced from PubChem (CID 142648168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).