1-azabicyclo[2.2.2]octan-3-yl 3-nitrobenzoate

C14H16N2O4 — CID 2802701

IUPAC1-azabicyclo[2.2.2]octan-3-yl 3-nitrobenzoate
SMILESO=C(OC1CN2CCC1CC2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O4/c17-14(11-2-1-3-12(8-11)16(18)19)20-13-9-15-6-4-10(13)5-7-15/h1-3,8,10,13H,4-7,9H2
InChIKeyRAIALHYEHNJLIA-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.85
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl 3-nitrobenzoate

1-azabicyclo[2.2.2]octan-3-yl 3-nitrobenzoate (PubChem CID 2802701) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 3-nitrobenzoate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 3-nitrobenzoate
PubChem CID2802701
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 3-nitrobenzoate
SMILESO=C(OC1CN2CCC1CC2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O4/c17-14(11-2-1-3-12(8-11)16(18)19)20-13-9-15-6-4-10(13)5-7-15/h1-3,8,10,13H,4-7,9H2
InChIKeyRAIALHYEHNJLIA-UHFFFAOYSA-N
XLogP1.85
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-Azabicyclo[2.2.2]oct-3-yl 4-nitrobenzoate
CID 2802709
4-[4-(Benzyloxy)piperidino]butyl-4-nitrobenzoate
CID 10112356
3-Benzoyloxy-1-[2-(4-nitro-phenyl)-2-oxo-ethyl]-1-azonia-bicyclo[2.2.2]octane
CID 16682243
1-(4-Nitrophenyl)piperidin-4-yl benzoate
CID 3761034
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-nitrobenzoate
CID 4429110
[(2S)-1-methylpyrrolidin-2-yl]methyl 3-nitrobenzoate
CID 73356479
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-((111C)methylamino)benzoate
CID 90654979
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-nitrobenzoate
CID 7768645
2-Morpholin-4-ylethyl 3-nitrobenzoate
CID 790144
Cyclohexanol, 4-piperidino-, p-nitrobenzoate (ester)
CID 200345
Choline, iodide, m-nitrobenzoate
CID 210181
4-Piperidinol, 1-methyl-, 4-(4-nitrobenzoate)
CID 5250022

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 3-nitrobenzoate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 3-nitrobenzoate (CID 2802701) is 1-azabicyclo[2.2.2]octan-3-yl 3-nitrobenzoate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 3-nitrobenzoate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 3-nitrobenzoate is O=C(OC1CN2CCC1CC2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 3-nitrobenzoate?
The InChIKey is RAIALHYEHNJLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-14(11-2-1-3-12(8-11)16(18)19)20-13-9-15-6-4-10(13)5-7-15/h1-3,8,10,13H,4-7,9H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 3-nitrobenzoate?
1-azabicyclo[2.2.2]octan-3-yl 3-nitrobenzoate has a molecular weight of 276.29 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 3-nitrobenzoate is sourced from PubChem (CID 2802701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).