N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide

C14H17N3O3 — CID 11471353

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O3/c18-14(11-1-3-12(4-2-11)17(19)20)15-13-9-16-7-5-10(13)6-8-16/h1-4,10,13H,5-9H2,(H,15,18)/t13-/m0/s1
InChIKeyZPGXFKKACMYBDC-ZDUSSCGKSA-N
MW275.31 g/mol
LogP1.42
Rot. Bonds3

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide (PubChem CID 11471353) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide
PubChem CID11471353
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O3/c18-14(11-1-3-12(4-2-11)17(19)20)15-13-9-16-7-5-10(13)6-8-16/h1-4,10,13H,5-9H2,(H,15,18)/t13-/m0/s1
InChIKeyZPGXFKKACMYBDC-ZDUSSCGKSA-N
XLogP1.42
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.42
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

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
CID 24707260
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826
N-[(1S,2S)-2-hydroxycyclopentyl]-4-nitrobenzamide
CID 95562447
N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzamide
CID 11630293
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide
CID 22045877
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide
CID 89102396
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide
CID 58932943
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-fluorophenyl)benzamide
CID 67326377
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-nitrobenzamide
CID 115548331
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3,4-dimethoxyphenyl)benzamide
CID 121494527

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide (CID 11471353) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide is O=C(N[C@H]1CN2CCC1CC2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide?
The InChIKey is ZPGXFKKACMYBDC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-14(11-1-3-12(4-2-11)17(19)20)15-13-9-16-7-5-10(13)6-8-16/h1-4,10,13H,5-9H2,(H,15,18)/t13-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide has a molecular weight of 275.31 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 11471353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).