tert-butyl nitrite

C4H9NO2 — CID 10906

IUPACtert-butyl nitrite
SMILESCC(C)(C)ON=O
InChIInChI=1S/C4H9NO2/c1-4(2,3)7-5-6/h1-3H3
InChIKeyIOGXOCVLYRDXLW-UHFFFAOYSA-N
MW103.12 g/mol
LogP1.48
Rot. Bonds1

About tert-butyl nitrite

tert-butyl nitrite (PubChem CID 10906) has the molecular formula C4H9NO2 and a molecular weight of 103.12 g/mol. Its IUPAC name is tert-butyl nitrite.

Molecular Properties

Compound Nametert-butyl nitrite
PubChem CID10906
Molecular FormulaC4H9NO2
Molecular Weight103.12 g/mol
Exact Mass103.06
IUPAC Nametert-butyl nitrite
SMILESCC(C)(C)ON=O
InChIInChI=1S/C4H9NO2/c1-4(2,3)7-5-6/h1-3H3
InChIKeyIOGXOCVLYRDXLW-UHFFFAOYSA-N
XLogP1.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.12
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl nitrite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Nitric acid, 1,1-dimethylethyl ester
CID 164756
tert-Pentyl nitrite
CID 243476
tert-Butyl peroxynitrate
CID 170688
3-Pentanol, 3-methyl-, 3-nitrate
CID 176411
2-Butanol, 2-methyl-,2-nitrate
CID 177168
2,3-Dimethylbutan-2-yl nitrate
CID 179251
Bis[(2-methylpropan-2-yl)oxy]-oxoazanium
CID 14789776
Bis(2-methylbutan-2-yloxy)-oxoazanium
CID 57244035
t-Butyl thionitrate
CID 129708640
2-Methylpropan-2-yl nitrite
CID 134843028
2-Methyl-2-(nitrosoperoxy)propane
CID 13739668
Tert-butyl nitrite;hydrochloride
CID 17775100

Frequently Asked Questions

What is the IUPAC name of tert-butyl nitrite?
The IUPAC name of tert-butyl nitrite (CID 10906) is tert-butyl nitrite.
What is the SMILES notation for tert-butyl nitrite?
The canonical SMILES for tert-butyl nitrite is CC(C)(C)ON=O.
What is the InChIKey of tert-butyl nitrite?
The InChIKey is IOGXOCVLYRDXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2/c1-4(2,3)7-5-6/h1-3H3.
What are the key properties of tert-butyl nitrite?
tert-butyl nitrite has a molecular weight of 103.12 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl nitrite is sourced from PubChem (CID 10906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).