3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-nitrobenzamide

C14H18N4O3 — CID 115548331

IUPAC3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-nitrobenzamide
SMILESNc1cccc(C(=O)NC2CN3CCC2CC3)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c15-11-3-1-2-10(13(11)18(20)21)14(19)16-12-8-17-6-4-9(12)5-7-17/h1-3,9,12H,4-8,15H2,(H,16,19)
InChIKeyMEYRFKIJHGTGRF-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.00
Rot. Bonds3

About 3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-nitrobenzamide

3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-nitrobenzamide (PubChem CID 115548331) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-nitrobenzamide
PubChem CID115548331
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-nitrobenzamide
SMILESNc1cccc(C(=O)NC2CN3CCC2CC3)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c15-11-3-1-2-10(13(11)18(20)21)14(19)16-12-8-17-6-4-9(12)5-7-17/h1-3,9,12H,4-8,15H2,(H,16,19)
InChIKeyMEYRFKIJHGTGRF-UHFFFAOYSA-N
XLogP1.00
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(2-bicyclo[2.2.1]heptanyl)-2-nitrobenzamide
CID 115549152
3-amino-N-(2-methylcyclopentyl)-2-nitrobenzamide
CID 115549026
3-amino-N-cyclohexyl-2-nitrobenzamide
CID 115548193
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydroxybenzamide
CID 15020109
3-amino-N-(2-ethylcyclopropyl)-2-nitrobenzamide
CID 114109641
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydrazinylbenzamide
CID 55052611
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide
CID 11471353
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide
CID 3996470
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,5-dimethylbenzamide
CID 91948829
3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid
CID 112577822
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]quinoline-8-carboxamide
CID 69380368
3-amino-2-nitro-N-(2-oxopiperidin-3-yl)benzamide
CID 115548625

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-nitrobenzamide?
The IUPAC name of 3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-nitrobenzamide (CID 115548331) is 3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-nitrobenzamide.
What is the SMILES notation for 3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-nitrobenzamide?
The canonical SMILES for 3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-nitrobenzamide is Nc1cccc(C(=O)NC2CN3CCC2CC3)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-nitrobenzamide?
The InChIKey is MEYRFKIJHGTGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c15-11-3-1-2-10(13(11)18(20)21)14(19)16-12-8-17-6-4-9(12)5-7-17/h1-3,9,12H,4-8,15H2,(H,16,19).
What are the key properties of 3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-nitrobenzamide?
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-nitrobenzamide has a molecular weight of 290.32 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-nitrobenzamide is sourced from PubChem (CID 115548331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).