[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-nitrobenzoate

C14H17N2O4+ — CID 6928639

IUPAC[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-nitrobenzoate
SMILESO=C(O[C@H]1C[NH+]2CCC1CC2)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/p+1/t13-/m0/s1
InChIKeyRAIALHYEHNJLIA-ZDUSSCGKSA-O
MW277.30 g/mol
LogP0.43
Rot. Bonds3

About [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-nitrobenzoate

[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-nitrobenzoate (PubChem CID 6928639) has the molecular formula C14H17N2O4+ and a molecular weight of 277.30 g/mol. Its IUPAC name is [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-nitrobenzoate
PubChem CID6928639
Molecular FormulaC14H17N2O4+
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-nitrobenzoate
SMILESO=C(O[C@H]1C[NH+]2CCC1CC2)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/p+1/t13-/m0/s1
InChIKeyRAIALHYEHNJLIA-ZDUSSCGKSA-O
XLogP0.43
TPSA73.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
1-azoniabicyclo[2.2.2]octan-3-yl 4-methoxybenzoate
CID 3637197
(dicyclohexylamino) 3-nitrobenzoate
CID 174450563
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
ethane;methyl 3-nitrobenzoate
CID 166455377
(cyclohexylamino) 3-nitrobenzoate
CID 87667108
formyl 3-nitrobenzoate
CID 151361935
[(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate
CID 143194029
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
[(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate
CID 102426611
(2,5-dichlorophenyl) 3-nitrobenzoate
CID 2672079
[(1R,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl] 3-nitrobenzoate
CID 67955643

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-nitrobenzoate?
The IUPAC name of [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-nitrobenzoate (CID 6928639) is [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-nitrobenzoate.
What is the SMILES notation for [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-nitrobenzoate?
The canonical SMILES for [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-nitrobenzoate is O=C(O[C@H]1C[NH+]2CCC1CC2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-nitrobenzoate?
The InChIKey is RAIALHYEHNJLIA-ZDUSSCGKSA-O. 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/p+1/t13-/m0/s1.
What are the key properties of [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-nitrobenzoate?
[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-nitrobenzoate has a molecular weight of 277.30 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-nitrobenzoate is sourced from PubChem (CID 6928639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).