tert-butyl nitrite;nitrous acid

C4H10N2O4 — CID 87427994

IUPACtert-butyl nitrite;nitrous acid
SMILESCC(C)(C)ON=O.O=NO
InChIInChI=1S/C4H9NO2.HNO2/c1-4(2,3)7-5-6;2-1-3/h1-3H3;(H,2,3)
InChIKeyZSTTYJJCPZSKNN-UHFFFAOYSA-N
MW150.13 g/mol
LogP1.62
Rot. Bonds1

About tert-butyl nitrite;nitrous acid

tert-butyl nitrite;nitrous acid (PubChem CID 87427994) has the molecular formula C4H10N2O4 and a molecular weight of 150.13 g/mol. Its IUPAC name is tert-butyl nitrite;nitrous acid.

Molecular Properties

Compound Nametert-butyl nitrite;nitrous acid
PubChem CID87427994
Molecular FormulaC4H10N2O4
Molecular Weight150.13 g/mol
Exact Mass150.06
IUPAC Nametert-butyl nitrite;nitrous acid
SMILESCC(C)(C)ON=O.O=NO
InChIInChI=1S/C4H9NO2.HNO2/c1-4(2,3)7-5-6;2-1-3/h1-3H3;(H,2,3)
InChIKeyZSTTYJJCPZSKNN-UHFFFAOYSA-N
XLogP1.62
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 51.62
H-Bond Donors ≤ 51
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 nitrite;nitrous acid?
The IUPAC name of tert-butyl nitrite;nitrous acid (CID 87427994) is tert-butyl nitrite;nitrous acid.
What is the SMILES notation for tert-butyl nitrite;nitrous acid?
The canonical SMILES for tert-butyl nitrite;nitrous acid is CC(C)(C)ON=O.O=NO.
What is the InChIKey of tert-butyl nitrite;nitrous acid?
The InChIKey is ZSTTYJJCPZSKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2.HNO2/c1-4(2,3)7-5-6;2-1-3/h1-3H3;(H,2,3).
What are the key properties of tert-butyl nitrite;nitrous acid?
tert-butyl nitrite;nitrous acid has a molecular weight of 150.13 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl nitrite;nitrous acid is sourced from PubChem (CID 87427994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).