tert-butyl nitrite;hydrobromide

C4H10BrNO2 — CID 121397756

IUPACtert-butyl nitrite;hydrobromide
SMILESBr.CC(C)(C)ON=O
InChIInChI=1S/C4H9NO2.BrH/c1-4(2,3)7-5-6;/h1-3H3;1H
InChIKeyGHPOBDZIDJMDBF-UHFFFAOYSA-N
MW184.03 g/mol
LogP2.06
Rot. Bonds1

About tert-butyl nitrite;hydrobromide

tert-butyl nitrite;hydrobromide (PubChem CID 121397756) has the molecular formula C4H10BrNO2 and a molecular weight of 184.03 g/mol. Its IUPAC name is tert-butyl nitrite;hydrobromide.

Molecular Properties

Compound Nametert-butyl nitrite;hydrobromide
PubChem CID121397756
Molecular FormulaC4H10BrNO2
Molecular Weight184.03 g/mol
Exact Mass182.99
IUPAC Nametert-butyl nitrite;hydrobromide
SMILESBr.CC(C)(C)ON=O
InChIInChI=1S/C4H9NO2.BrH/c1-4(2,3)7-5-6;/h1-3H3;1H
InChIKeyGHPOBDZIDJMDBF-UHFFFAOYSA-N
XLogP2.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.03
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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;hydrobromide?
The IUPAC name of tert-butyl nitrite;hydrobromide (CID 121397756) is tert-butyl nitrite;hydrobromide.
What is the SMILES notation for tert-butyl nitrite;hydrobromide?
The canonical SMILES for tert-butyl nitrite;hydrobromide is Br.CC(C)(C)ON=O.
What is the InChIKey of tert-butyl nitrite;hydrobromide?
The InChIKey is GHPOBDZIDJMDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2.BrH/c1-4(2,3)7-5-6;/h1-3H3;1H.
What are the key properties of tert-butyl nitrite;hydrobromide?
tert-butyl nitrite;hydrobromide has a molecular weight of 184.03 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl nitrite;hydrobromide is sourced from PubChem (CID 121397756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).