nitro adamantane-1-carboperoxoate

C11H15NO5 — CID 154285824

IUPACnitro adamantane-1-carboperoxoate
SMILESO=C(OO[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H15NO5/c13-10(16-17-12(14)15)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2
InChIKeyCHWPHLDIGTWKDU-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.87
Rot. Bonds3

About nitro adamantane-1-carboperoxoate

nitro adamantane-1-carboperoxoate (PubChem CID 154285824) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is nitro adamantane-1-carboperoxoate.

Molecular Properties

Compound Namenitro adamantane-1-carboperoxoate
PubChem CID154285824
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Namenitro adamantane-1-carboperoxoate
SMILESO=C(OO[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H15NO5/c13-10(16-17-12(14)15)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2
InChIKeyCHWPHLDIGTWKDU-UHFFFAOYSA-N
XLogP1.87
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.87
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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Related Compounds

1-adamantyl adamantane-1-carboperoxoate
CID 10969590
methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 102239853
tetrakis(adamantane-1-carboxylate);hafnium(4+)
CID 158683841
tetrakis(adamantane-1-carboxylate);zirconium(4+)
CID 173130566
[4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate
CID 118563493
N-(1-adamantyl)-N-nitronitramide
CID 14873925
[5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate
CID 15476348
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
adamantane-1-carboxylic acid;cobalt
CID 174948331
adamantane-1-carboxamide
CID 21686
1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone
CID 10929489
(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) adamantane-1-carboxylate
CID 7150637

Frequently Asked Questions

What is the IUPAC name of nitro adamantane-1-carboperoxoate?
The IUPAC name of nitro adamantane-1-carboperoxoate (CID 154285824) is nitro adamantane-1-carboperoxoate.
What is the SMILES notation for nitro adamantane-1-carboperoxoate?
The canonical SMILES for nitro adamantane-1-carboperoxoate is O=C(OO[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of nitro adamantane-1-carboperoxoate?
The InChIKey is CHWPHLDIGTWKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c13-10(16-17-12(14)15)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2.
What are the key properties of nitro adamantane-1-carboperoxoate?
nitro adamantane-1-carboperoxoate has a molecular weight of 241.24 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitro adamantane-1-carboperoxoate is sourced from PubChem (CID 154285824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).