1-azabicyclo[2.2.2]octan-3-yl 4-nitrobenzoate

C14H16N2O4 — CID 2802709

IUPAC1-azabicyclo[2.2.2]octan-3-yl 4-nitrobenzoate
SMILESO=C(OC1CN2CCC1CC2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O4/c17-14(11-1-3-12(4-2-11)16(18)19)20-13-9-15-7-5-10(13)6-8-15/h1-4,10,13H,5-9H2
InChIKeyMZUQHOMDMKXMHB-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.85
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl 4-nitrobenzoate

1-azabicyclo[2.2.2]octan-3-yl 4-nitrobenzoate (PubChem CID 2802709) 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 4-nitrobenzoate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 4-nitrobenzoate
PubChem CID2802709
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 4-nitrobenzoate
SMILESO=C(OC1CN2CCC1CC2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O4/c17-14(11-1-3-12(4-2-11)16(18)19)20-13-9-15-7-5-10(13)6-8-15/h1-4,10,13H,5-9H2
InChIKeyMZUQHOMDMKXMHB-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

2-(Diethylamino)ethyl 4-nitrobenzoate hydrochloride
CID 12718038
4-[4-(Benzyloxy)piperidino]butyl-4-nitrobenzoate
CID 10112356
(2-Morpholin-4-yl-2-oxoethyl) 3-methyl-4-nitrobenzoate
CID 2434774
1-Azabicyclo[2.2.2]octan-3-yl 3-nitrobenzoate
CID 2802701
3-Benzoyloxy-1-[2-(4-nitro-phenyl)-2-oxo-ethyl]-1-azonia-bicyclo[2.2.2]octane
CID 16682243
4-Nitro-benzoic acid 8-aza-bicyclo[3.2.1]oct-6-yl ester
CID 44318736
[(3R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 44570618
4-[4-(Benzhydryloxy)piperidino]butyl-4-nitrobenzoate
CID 10299954
2-Diethylaminoethyl 4-nitrobenzoate
CID 189018
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 4-nitrobenzoate
CID 5228134
1-(Cyclohexylamino)propan-2-yl 4-nitrobenzoate
CID 274284
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 3630435

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 4-nitrobenzoate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 4-nitrobenzoate (CID 2802709) is 1-azabicyclo[2.2.2]octan-3-yl 4-nitrobenzoate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 4-nitrobenzoate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 4-nitrobenzoate is O=C(OC1CN2CCC1CC2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 4-nitrobenzoate?
The InChIKey is MZUQHOMDMKXMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-14(11-1-3-12(4-2-11)16(18)19)20-13-9-15-7-5-10(13)6-8-15/h1-4,10,13H,5-9H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 4-nitrobenzoate?
1-azabicyclo[2.2.2]octan-3-yl 4-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 4-nitrobenzoate is sourced from PubChem (CID 2802709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).