tert-butylperoxy nitrate

C4H9NO5 — CID 20977866

IUPACtert-butylperoxy nitrate
SMILESCC(C)(C)OOO[N+](=O)[O-]
InChIInChI=1S/C4H9NO5/c1-4(2,3)8-10-9-5(6)7/h1-3H3
InChIKeyRHYDTVAJYPARHQ-UHFFFAOYSA-N
MW151.12 g/mol
LogP0.86
Rot. Bonds3

About tert-butylperoxy nitrate

tert-butylperoxy nitrate (PubChem CID 20977866) has the molecular formula C4H9NO5 and a molecular weight of 151.12 g/mol. Its IUPAC name is tert-butylperoxy nitrate.

Molecular Properties

Compound Nametert-butylperoxy nitrate
PubChem CID20977866
Molecular FormulaC4H9NO5
Molecular Weight151.12 g/mol
Exact Mass151.05
IUPAC Nametert-butylperoxy nitrate
SMILESCC(C)(C)OOO[N+](=O)[O-]
InChIInChI=1S/C4H9NO5/c1-4(2,3)8-10-9-5(6)7/h1-3H3
InChIKeyRHYDTVAJYPARHQ-UHFFFAOYSA-N
XLogP0.86
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.12
LogP ≤ 50.86
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

CID 10906
CID 10906
CID 164756
CID 164756
CID 243476
CID 243476
CID 170688
CID 170688
CID 177168
CID 177168
CID 134843028
CID 134843028
CID 13739668
CID 13739668
CID 17775100
CID 17775100
CID 87427994
CID 87427994
CID 87549640
CID 87549640
CID 121397756
CID 121397756
CID 142320788
CID 142320788

Frequently Asked Questions

What is the IUPAC name of tert-butylperoxy nitrate?
The IUPAC name of tert-butylperoxy nitrate (CID 20977866) is tert-butylperoxy nitrate.
What is the SMILES notation for tert-butylperoxy nitrate?
The canonical SMILES for tert-butylperoxy nitrate is CC(C)(C)OOO[N+](=O)[O-].
What is the InChIKey of tert-butylperoxy nitrate?
The InChIKey is RHYDTVAJYPARHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO5/c1-4(2,3)8-10-9-5(6)7/h1-3H3.
What are the key properties of tert-butylperoxy nitrate?
tert-butylperoxy nitrate has a molecular weight of 151.12 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylperoxy nitrate is sourced from PubChem (CID 20977866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).