5-(4-nitrophenyl)spiro[1,2,4-trioxolane-3,2'-adamantane]

C17H19NO5 — CID 86114972

IUPAC5-(4-nitrophenyl)spiro[1,2,4-trioxolane-3,2'-adamantane]
SMILESO=[N+]([O-])c1ccc(C2OOC3(O2)C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C17H19NO5/c19-18(20)15-3-1-12(2-4-15)16-21-17(23-22-16)13-6-10-5-11(8-13)9-14(17)7-10/h1-4,10-11,13-14,16H,5-9H2
InChIKeyFFOGEKKKLBFPOD-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.72
Rot. Bonds2

About 5-(4-nitrophenyl)spiro[1,2,4-trioxolane-3,2'-adamantane]

5-(4-nitrophenyl)spiro[1,2,4-trioxolane-3,2'-adamantane] (PubChem CID 86114972) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 5-(4-nitrophenyl)spiro[1,2,4-trioxolane-3,2'-adamantane].

Molecular Properties

Compound Name5-(4-nitrophenyl)spiro[1,2,4-trioxolane-3,2'-adamantane]
PubChem CID86114972
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name5-(4-nitrophenyl)spiro[1,2,4-trioxolane-3,2'-adamantane]
SMILESO=[N+]([O-])c1ccc(C2OOC3(O2)C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C17H19NO5/c19-18(20)15-3-1-12(2-4-15)16-21-17(23-22-16)13-6-10-5-11(8-13)9-14(17)7-10/h1-4,10-11,13-14,16H,5-9H2
InChIKeyFFOGEKKKLBFPOD-UHFFFAOYSA-N
XLogP3.72
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.72
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': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)spiro[1,2,4-trioxolane-3,2'-adamantane]?
The IUPAC name of 5-(4-nitrophenyl)spiro[1,2,4-trioxolane-3,2'-adamantane] (CID 86114972) is 5-(4-nitrophenyl)spiro[1,2,4-trioxolane-3,2'-adamantane].
What is the SMILES notation for 5-(4-nitrophenyl)spiro[1,2,4-trioxolane-3,2'-adamantane]?
The canonical SMILES for 5-(4-nitrophenyl)spiro[1,2,4-trioxolane-3,2'-adamantane] is O=[N+]([O-])c1ccc(C2OOC3(O2)C2CC4CC(C2)CC3C4)cc1.
What is the InChIKey of 5-(4-nitrophenyl)spiro[1,2,4-trioxolane-3,2'-adamantane]?
The InChIKey is FFOGEKKKLBFPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c19-18(20)15-3-1-12(2-4-15)16-21-17(23-22-16)13-6-10-5-11(8-13)9-14(17)7-10/h1-4,10-11,13-14,16H,5-9H2.
What are the key properties of 5-(4-nitrophenyl)spiro[1,2,4-trioxolane-3,2'-adamantane]?
5-(4-nitrophenyl)spiro[1,2,4-trioxolane-3,2'-adamantane] has a molecular weight of 317.34 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)spiro[1,2,4-trioxolane-3,2'-adamantane] is sourced from PubChem (CID 86114972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).