tert-butyl nitroso carbonate

C5H9NO4 — CID 57281441

IUPACtert-butyl nitroso carbonate
SMILESCC(C)(C)OC(=O)ON=O
InChIInChI=1S/C5H9NO4/c1-5(2,3)9-4(7)10-6-8/h1-3H3
InChIKeyXOXZGCADOOVTDU-UHFFFAOYSA-N
MW147.13 g/mol
LogP1.62
Rot. Bonds1

About tert-butyl nitroso carbonate

tert-butyl nitroso carbonate (PubChem CID 57281441) has the molecular formula C5H9NO4 and a molecular weight of 147.13 g/mol. Its IUPAC name is tert-butyl nitroso carbonate.

Molecular Properties

Compound Nametert-butyl nitroso carbonate
PubChem CID57281441
Molecular FormulaC5H9NO4
Molecular Weight147.13 g/mol
Exact Mass147.05
IUPAC Nametert-butyl nitroso carbonate
SMILESCC(C)(C)OC(=O)ON=O
InChIInChI=1S/C5H9NO4/c1-5(2,3)9-4(7)10-6-8/h1-3H3
InChIKeyXOXZGCADOOVTDU-UHFFFAOYSA-N
XLogP1.62
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 51.62
H-Bond Donors ≤ 50
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 tert-butyl nitroso carbonate?
The IUPAC name of tert-butyl nitroso carbonate (CID 57281441) is tert-butyl nitroso carbonate.
What is the SMILES notation for tert-butyl nitroso carbonate?
The canonical SMILES for tert-butyl nitroso carbonate is CC(C)(C)OC(=O)ON=O.
What is the InChIKey of tert-butyl nitroso carbonate?
The InChIKey is XOXZGCADOOVTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4/c1-5(2,3)9-4(7)10-6-8/h1-3H3.
What are the key properties of tert-butyl nitroso carbonate?
tert-butyl nitroso carbonate has a molecular weight of 147.13 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl nitroso carbonate is sourced from PubChem (CID 57281441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).