2-(2-bromo-1-bicyclo[2.2.2]octanyl)-N-pyridazin-3-ylacetamide

C14H18BrN3O — CID 141254022

IUPAC2-(2-bromo-1-bicyclo[2.2.2]octanyl)-N-pyridazin-3-ylacetamide
SMILESO=C(CC12CCC(CC1)CC2Br)Nc1cccnn1
InChIInChI=1S/C14H18BrN3O/c15-11-8-10-3-5-14(11,6-4-10)9-13(19)17-12-2-1-7-16-18-12/h1-2,7,10-11H,3-6,8-9H2,(H,17,18,19)
InChIKeyQIDGSZOAIMMSNP-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.15
Rot. Bonds3

About 2-(2-bromo-1-bicyclo[2.2.2]octanyl)-N-pyridazin-3-ylacetamide

2-(2-bromo-1-bicyclo[2.2.2]octanyl)-N-pyridazin-3-ylacetamide (PubChem CID 141254022) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-(2-bromo-1-bicyclo[2.2.2]octanyl)-N-pyridazin-3-ylacetamide.

Molecular Properties

Compound Name2-(2-bromo-1-bicyclo[2.2.2]octanyl)-N-pyridazin-3-ylacetamide
PubChem CID141254022
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name2-(2-bromo-1-bicyclo[2.2.2]octanyl)-N-pyridazin-3-ylacetamide
SMILESO=C(CC12CCC(CC1)CC2Br)Nc1cccnn1
InChIInChI=1S/C14H18BrN3O/c15-11-8-10-3-5-14(11,6-4-10)9-13(19)17-12-2-1-7-16-18-12/h1-2,7,10-11H,3-6,8-9H2,(H,17,18,19)
InChIKeyQIDGSZOAIMMSNP-UHFFFAOYSA-N
XLogP3.15
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]cyclopentyl]acetic acid
CID 116786341
pyridazin-3-ylurea
CID 13080987
2-(pyridazin-3-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 116786343
2-piperidin-4-ylsulfanyl-N-pyridazin-3-ylacetamide
CID 114628128
2-[3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-pyridazin-3-ylacetamide
CID 166256119
3-amino-N-pyridazin-3-ylbutanamide
CID 126973262
2-anilino-N-pyridazin-3-ylacetamide
CID 116786848
5-chloro-N-pyridazin-3-ylpentanamide
CID 116786504
2-(2,3-dihydro-1H-indol-3-yl)-N-pyridazin-3-ylacetamide
CID 116786750
(2R)-N-pyridazin-3-ylpyrrolidine-2-carboxamide
CID 104901521
2,2-dimethyl-4-oxo-4-(pyridazin-3-ylamino)butanoic acid
CID 116786342
5-(aminomethyl)-N-pyridazin-3-yloxolane-2-carboxamide
CID 116786747

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-1-bicyclo[2.2.2]octanyl)-N-pyridazin-3-ylacetamide?
The IUPAC name of 2-(2-bromo-1-bicyclo[2.2.2]octanyl)-N-pyridazin-3-ylacetamide (CID 141254022) is 2-(2-bromo-1-bicyclo[2.2.2]octanyl)-N-pyridazin-3-ylacetamide.
What is the SMILES notation for 2-(2-bromo-1-bicyclo[2.2.2]octanyl)-N-pyridazin-3-ylacetamide?
The canonical SMILES for 2-(2-bromo-1-bicyclo[2.2.2]octanyl)-N-pyridazin-3-ylacetamide is O=C(CC12CCC(CC1)CC2Br)Nc1cccnn1.
What is the InChIKey of 2-(2-bromo-1-bicyclo[2.2.2]octanyl)-N-pyridazin-3-ylacetamide?
The InChIKey is QIDGSZOAIMMSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c15-11-8-10-3-5-14(11,6-4-10)9-13(19)17-12-2-1-7-16-18-12/h1-2,7,10-11H,3-6,8-9H2,(H,17,18,19).
What are the key properties of 2-(2-bromo-1-bicyclo[2.2.2]octanyl)-N-pyridazin-3-ylacetamide?
2-(2-bromo-1-bicyclo[2.2.2]octanyl)-N-pyridazin-3-ylacetamide has a molecular weight of 324.22 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-1-bicyclo[2.2.2]octanyl)-N-pyridazin-3-ylacetamide is sourced from PubChem (CID 141254022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).