3-(2-nitrophenyl)-1-azabicyclo[2.2.2]octane

C13H16N2O2 — CID 123803581

IUPAC3-(2-nitrophenyl)-1-azabicyclo[2.2.2]octane
SMILESO=[N+]([O-])c1ccccc1C1CN2CCC1CC2
InChIInChI=1S/C13H16N2O2/c16-15(17)13-4-2-1-3-11(13)12-9-14-7-5-10(12)6-8-14/h1-4,10,12H,5-9H2
InChIKeyQEPKDHBODDUHQK-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.40
Rot. Bonds2

About 3-(2-nitrophenyl)-1-azabicyclo[2.2.2]octane

3-(2-nitrophenyl)-1-azabicyclo[2.2.2]octane (PubChem CID 123803581) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(2-nitrophenyl)-1-azabicyclo[2.2.2]octane
PubChem CID123803581
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-(2-nitrophenyl)-1-azabicyclo[2.2.2]octane
SMILESO=[N+]([O-])c1ccccc1C1CN2CCC1CC2
InChIInChI=1S/C13H16N2O2/c16-15(17)13-4-2-1-3-11(13)12-9-14-7-5-10(12)6-8-14/h1-4,10,12H,5-9H2
InChIKeyQEPKDHBODDUHQK-UHFFFAOYSA-N
XLogP2.40
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-nitrophenyl)cyclohexan-1-ol
CID 82242231
(1S,2S,4R)-2-(2-nitrophenyl)bicyclo[2.2.1]heptan-7-one
CID 10513686
(3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;1-methyl-2-nitrobenzene
CID 91328187
N-(2-fluoro-6-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 81310161
1-benzyl-3-(2-nitrophenyl)pyrrolidine
CID 23087338
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-nitrophenyl)thiophene-2-carboxamide
CID 18180632
2-[2-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxy-2-phenylacetic acid
CID 21185550
N-[(2-fluoro-3-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 107348903
N-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 103114597
(3S)-3-(2-nitrophenyl)pyrrolidine
CID 95436908
2,2-dimethyl-3-(2-nitrophenyl)cyclobutan-1-amine
CID 81414944
2-(2-nitrophenyl)-1,3-dioxane-4,6-dione
CID 166773370

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-(2-nitrophenyl)-1-azabicyclo[2.2.2]octane (CID 123803581) is 3-(2-nitrophenyl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(2-nitrophenyl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-(2-nitrophenyl)-1-azabicyclo[2.2.2]octane is O=[N+]([O-])c1ccccc1C1CN2CCC1CC2.
What is the InChIKey of 3-(2-nitrophenyl)-1-azabicyclo[2.2.2]octane?
The InChIKey is QEPKDHBODDUHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-15(17)13-4-2-1-3-11(13)12-9-14-7-5-10(12)6-8-14/h1-4,10,12H,5-9H2.
What are the key properties of 3-(2-nitrophenyl)-1-azabicyclo[2.2.2]octane?
3-(2-nitrophenyl)-1-azabicyclo[2.2.2]octane has a molecular weight of 232.28 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 123803581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).