N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide

C13H16BrN3O — CID 66464440

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(Br)nc1
InChIInChI=1S/C13H16BrN3O/c14-12-2-1-10(7-15-12)13(18)16-11-8-17-5-3-9(11)4-6-17/h1-2,7,9,11H,3-6,8H2,(H,16,18)
InChIKeyQAPBLLGQJIHYMK-UHFFFAOYSA-N
MW310.19 g/mol
LogP1.67
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide (PubChem CID 66464440) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide
PubChem CID66464440
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(Br)nc1
InChIInChI=1S/C13H16BrN3O/c14-12-2-1-10(7-15-12)13(18)16-11-8-17-5-3-9(11)4-6-17/h1-2,7,9,11H,3-6,8H2,(H,16,18)
InChIKeyQAPBLLGQJIHYMK-UHFFFAOYSA-N
XLogP1.67
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide
CID 81472016
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-bromoindolizine-6-carboxamide
CID 10172247
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]furo[2,3-b]pyridine-5-carboxamide;dihydrochloride
CID 11573737
N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzothiazole-5-carboxamide;hydrochloride
CID 66636410
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
CID 24707260
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methylbenzamide
CID 16793700
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide
CID 11471353
N-(1-azabicyclo[2.2.2]octan-3-yl)phenazine-2-carboxamide
CID 12985341
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-6-(methylamino)pyridine-3-carboxamide
CID 62167795

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide (CID 66464440) is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide is O=C(NC1CN2CCC1CC2)c1ccc(Br)nc1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide?
The InChIKey is QAPBLLGQJIHYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c14-12-2-1-10(7-15-12)13(18)16-11-8-17-5-3-9(11)4-6-17/h1-2,7,9,11H,3-6,8H2,(H,16,18).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide has a molecular weight of 310.19 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide is sourced from PubChem (CID 66464440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).