N-hydroxy-3-[(1'R,4'S)-spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-2-yl]benzeneamine oxide

C16H19NO4 — CID 163121436

IUPACN-hydroxy-3-[(1'R,4'S)-spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-2-yl]benzeneamine oxide
SMILES[O-][NH+](O)c1cccc(C2OCC3(CO2)C[C@@H]2C=C[C@@H]3C2)c1
InChIInChI=1S/C16H19NO4/c18-17(19)14-3-1-2-12(7-14)15-20-9-16(10-21-15)8-11-4-5-13(16)6-11/h1-5,7,11,13,15,17-18H,6,8-10H2/t11-,13-,15?,16?/m1/s1
InChIKeyBQZNJCRFFSFQKP-UYSYKMHKSA-N
MW289.33 g/mol
LogP1.72
Rot. Bonds2

About N-hydroxy-3-[(1'R,4'S)-spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-2-yl]benzeneamine oxide

N-hydroxy-3-[(1'R,4'S)-spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-2-yl]benzeneamine oxide (PubChem CID 163121436) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is N-hydroxy-3-[(1'R,4'S)-spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-2-yl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-3-[(1'R,4'S)-spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-2-yl]benzeneamine oxide
PubChem CID163121436
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC NameN-hydroxy-3-[(1'R,4'S)-spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-2-yl]benzeneamine oxide
SMILES[O-][NH+](O)c1cccc(C2OCC3(CO2)C[C@@H]2C=C[C@@H]3C2)c1
InChIInChI=1S/C16H19NO4/c18-17(19)14-3-1-2-12(7-14)15-20-9-16(10-21-15)8-11-4-5-13(16)6-11/h1-5,7,11,13,15,17-18H,6,8-10H2/t11-,13-,15?,16?/m1/s1
InChIKeyBQZNJCRFFSFQKP-UYSYKMHKSA-N
XLogP1.72
TPSA66.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-hydroxy-3-[(1'R,4'S)-spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-2-yl]benzeneamine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1'S,4'S)-2-(4-chlorophenyl)spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
CID 11150082
(1'R,4'R)-2-hydroxyspiro[1,3,2λ5-dioxaphosphinane-5,5'-bicyclo[2.2.1]hept-2-ene] 2-oxide
CID 97046817
(1R,2R,4S)-2-phenylbicyclo[2.2.1]hept-5-en-2-ol
CID 98523856
2-(3-isocyanatophenyl)-5,5-dimethyl-1,3-dioxane
CID 169355560
2-(3-iodophenyl)-1,3-dioxane
CID 142902920
3-(1,3-dioxan-2-yl)aniline
CID 601607
1-[3-(1,3-dioxan-2-yl)phenyl]ethanone
CID 59248607
N-hydroxy-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide
CID 163159253
2'-methyl-1'-(thiophen-2-ylmethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]
CID 102481457
2-(3-methoxyphenyl)-1,3-dioxolane
CID 11062994
2-(3-thiophen-3-ylphenyl)-1,3-dioxane
CID 102075211
6-methoxyspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-2-ene]
CID 67994310

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[(1'R,4'S)-spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-2-yl]benzeneamine oxide?
The IUPAC name of N-hydroxy-3-[(1'R,4'S)-spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-2-yl]benzeneamine oxide (CID 163121436) is N-hydroxy-3-[(1'R,4'S)-spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-2-yl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-3-[(1'R,4'S)-spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-2-yl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-3-[(1'R,4'S)-spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-2-yl]benzeneamine oxide is [O-][NH+](O)c1cccc(C2OCC3(CO2)C[C@@H]2C=C[C@@H]3C2)c1.
What is the InChIKey of N-hydroxy-3-[(1'R,4'S)-spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-2-yl]benzeneamine oxide?
The InChIKey is BQZNJCRFFSFQKP-UYSYKMHKSA-N. The full InChI is InChI=1S/C16H19NO4/c18-17(19)14-3-1-2-12(7-14)15-20-9-16(10-21-15)8-11-4-5-13(16)6-11/h1-5,7,11,13,15,17-18H,6,8-10H2/t11-,13-,15?,16?/m1/s1.
What are the key properties of N-hydroxy-3-[(1'R,4'S)-spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-2-yl]benzeneamine oxide?
N-hydroxy-3-[(1'R,4'S)-spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-2-yl]benzeneamine oxide has a molecular weight of 289.33 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[(1'R,4'S)-spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-2-yl]benzeneamine oxide is sourced from PubChem (CID 163121436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).