tert-butylperoxy nitrite

C4H9NO4 — CID 174427320

IUPACtert-butylperoxy nitrite
SMILESCC(C)(C)OOON=O
InChIInChI=1S/C4H9NO4/c1-4(2,3)7-9-8-5-6/h1-3H3
InChIKeyDQPFQGIUBRZKTE-UHFFFAOYSA-N
MW135.12 g/mol
LogP1.35
Rot. Bonds3

About tert-butylperoxy nitrite

tert-butylperoxy nitrite (PubChem CID 174427320) has the molecular formula C4H9NO4 and a molecular weight of 135.12 g/mol. Its IUPAC name is tert-butylperoxy nitrite.

Molecular Properties

Compound Nametert-butylperoxy nitrite
PubChem CID174427320
Molecular FormulaC4H9NO4
Molecular Weight135.12 g/mol
Exact Mass135.05
IUPAC Nametert-butylperoxy nitrite
SMILESCC(C)(C)OOON=O
InChIInChI=1S/C4H9NO4/c1-4(2,3)7-9-8-5-6/h1-3H3
InChIKeyDQPFQGIUBRZKTE-UHFFFAOYSA-N
XLogP1.35
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 20977866
CID 20977866
CID 87427994
CID 87427994
CID 87549640
CID 87549640
CID 121397756
CID 121397756

Frequently Asked Questions

What is the IUPAC name of tert-butylperoxy nitrite?
The IUPAC name of tert-butylperoxy nitrite (CID 174427320) is tert-butylperoxy nitrite.
What is the SMILES notation for tert-butylperoxy nitrite?
The canonical SMILES for tert-butylperoxy nitrite is CC(C)(C)OOON=O.
What is the InChIKey of tert-butylperoxy nitrite?
The InChIKey is DQPFQGIUBRZKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO4/c1-4(2,3)7-9-8-5-6/h1-3H3.
What are the key properties of tert-butylperoxy nitrite?
tert-butylperoxy nitrite has a molecular weight of 135.12 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylperoxy nitrite is sourced from PubChem (CID 174427320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).