[1-[2-(4-nitrophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] benzoate bromide

C22H23BrN2O5 — CID 16682243

IUPAC[1-[2-(4-nitrophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] benzoate bromide
SMILESO=C(C[N+]12CCC(CC1)C(OC(=O)c1ccccc1)C2)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C22H23N2O5.BrH/c25-20(16-6-8-19(9-7-16)23(27)28)14-24-12-10-17(11-13-24)21(15-24)29-22(26)18-4-2-1-3-5-18;/h1-9,17,21H,10-15H2;1H/q+1;/p-1
InChIKeyNPHQBPBHWGRVMH-UHFFFAOYSA-M
MW475.34 g/mol
LogP0.25
Rot. Bonds6

About [1-[2-(4-nitrophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] benzoate bromide

[1-[2-(4-nitrophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] benzoate bromide (PubChem CID 16682243) has the molecular formula C22H23BrN2O5 and a molecular weight of 475.34 g/mol. Its IUPAC name is [1-[2-(4-nitrophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] benzoate bromide.

Molecular Properties

Compound Name[1-[2-(4-nitrophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] benzoate bromide
PubChem CID16682243
Molecular FormulaC22H23BrN2O5
Molecular Weight475.34 g/mol
Exact Mass474.08
IUPAC Name[1-[2-(4-nitrophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] benzoate bromide
SMILESO=C(C[N+]12CCC(CC1)C(OC(=O)c1ccccc1)C2)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C22H23N2O5.BrH/c25-20(16-6-8-19(9-7-16)23(27)28)14-24-12-10-17(11-13-24)21(15-24)29-22(26)18-4-2-1-3-5-18;/h1-9,17,21H,10-15H2;1H/q+1;/p-1
InChIKeyNPHQBPBHWGRVMH-UHFFFAOYSA-M
XLogP0.25
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 50.25
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'}, {'alert_name': 'quaternary_nitrogen_2', '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
1-Azabicyclo[2.2.2]octan-3-yl 3-nitrobenzoate
CID 2802701
4-[4-(Benzhydryloxy)piperidino]butyl-4-nitrobenzoate
CID 10299954
Cyclohexanol, 4-piperidino-, p-nitrobenzoate (ester)
CID 200345
4-Piperidinol, 5-morpholinomethyl-4-phenyl-1,2,5-trimethyl-, p-nitrobenzoate, dihydrochloride
CID 214315
2-(Diethylamino)-1-phenylethyl 4-nitrobenzoate
CID 3992704
1-[2-(4-Nitrophenyl)-2-oxoethyl]-3-[(phenylcarbonyl)oxy]-1-azoniabicyclo[2.2.2]octane
CID 3520964
2-[(Z)-(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]oct-3-yl 4-nitrobenzenecarboxylate
CID 6512366
3-[(2,4-Difluorophenyl)methoxy]-1-(4-nitrobenzoyl)piperidine
CID 46028876
3-[(2,3-Difluorophenyl)methoxy]-1-(4-nitrobenzoyl)piperidine
CID 46028986
[3-[(3,5-Difluorophenyl)methoxy]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 46153690

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-nitrophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] benzoate bromide?
The IUPAC name of [1-[2-(4-nitrophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] benzoate bromide (CID 16682243) is [1-[2-(4-nitrophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] benzoate bromide.
What is the SMILES notation for [1-[2-(4-nitrophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] benzoate bromide?
The canonical SMILES for [1-[2-(4-nitrophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] benzoate bromide is O=C(C[N+]12CCC(CC1)C(OC(=O)c1ccccc1)C2)c1ccc([N+](=O)[O-])cc1.[Br-].
What is the InChIKey of [1-[2-(4-nitrophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] benzoate bromide?
The InChIKey is NPHQBPBHWGRVMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N2O5.BrH/c25-20(16-6-8-19(9-7-16)23(27)28)14-24-12-10-17(11-13-24)21(15-24)29-22(26)18-4-2-1-3-5-18;/h1-9,17,21H,10-15H2;1H/q+1;/p-1.
What are the key properties of [1-[2-(4-nitrophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] benzoate bromide?
[1-[2-(4-nitrophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] benzoate bromide has a molecular weight of 475.34 g/mol, XLogP of 0.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-nitrophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] benzoate bromide is sourced from PubChem (CID 16682243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).