4-[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]-N-hydroxybenzeneamine oxide

C18H21N3O3 — CID 21142991

IUPAC4-[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]-N-hydroxybenzeneamine oxide
SMILES[O-][NH+](O)c1ccc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)cc1
InChIInChI=1S/C18H21N3O3/c22-21(23)15-3-1-14(2-4-15)16-19-20-17(24-16)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13,21-22H,5-10H2
InChIKeyGTXWLBWVYJJWPI-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.61
Rot. Bonds3

About 4-[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]-N-hydroxybenzeneamine oxide

4-[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]-N-hydroxybenzeneamine oxide (PubChem CID 21142991) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]-N-hydroxybenzeneamine oxide
PubChem CID21142991
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name4-[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]-N-hydroxybenzeneamine oxide
SMILES[O-][NH+](O)c1ccc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)cc1
InChIInChI=1S/C18H21N3O3/c22-21(23)15-3-1-14(2-4-15)16-19-20-17(24-16)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13,21-22H,5-10H2
InChIKeyGTXWLBWVYJJWPI-UHFFFAOYSA-N
XLogP2.61
TPSA86.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]-N-hydroxybenzeneamine oxide (CID 21142991) is 4-[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]-N-hydroxybenzeneamine oxide is [O-][NH+](O)c1ccc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)cc1.
What is the InChIKey of 4-[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is GTXWLBWVYJJWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-21(23)15-3-1-14(2-4-15)16-19-20-17(24-16)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13,21-22H,5-10H2.
What are the key properties of 4-[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]-N-hydroxybenzeneamine oxide?
4-[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 327.38 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 21142991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).