tert-butyl nitrate;nitrous acid

C4H10N2O5 — CID 175200282

IUPACtert-butyl nitrate;nitrous acid
SMILESCC(C)(C)O[N+](=O)[O-].O=NO
InChIInChI=1S/C4H9NO3.HNO2/c1-4(2,3)8-5(6)7;2-1-3/h1-3H3;(H,2,3)
InChIKeyCKMKZHAUTISLDJ-UHFFFAOYSA-N
MW166.13 g/mol
LogP1.14
Rot. Bonds1

About tert-butyl nitrate;nitrous acid

tert-butyl nitrate;nitrous acid (PubChem CID 175200282) has the molecular formula C4H10N2O5 and a molecular weight of 166.13 g/mol. Its IUPAC name is tert-butyl nitrate;nitrous acid.

Molecular Properties

Compound Nametert-butyl nitrate;nitrous acid
PubChem CID175200282
Molecular FormulaC4H10N2O5
Molecular Weight166.13 g/mol
Exact Mass166.06
IUPAC Nametert-butyl nitrate;nitrous acid
SMILESCC(C)(C)O[N+](=O)[O-].O=NO
InChIInChI=1S/C4H9NO3.HNO2/c1-4(2,3)8-5(6)7;2-1-3/h1-3H3;(H,2,3)
InChIKeyCKMKZHAUTISLDJ-UHFFFAOYSA-N
XLogP1.14
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

nitric acid;nitrous acid;hydrochloride
CID 173075414
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(1-amino-2-methyl-1-oxopropan-2-yl) nitrate
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CID 174484765
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Frequently Asked Questions

What is the IUPAC name of tert-butyl nitrate;nitrous acid?
The IUPAC name of tert-butyl nitrate;nitrous acid (CID 175200282) is tert-butyl nitrate;nitrous acid.
What is the SMILES notation for tert-butyl nitrate;nitrous acid?
The canonical SMILES for tert-butyl nitrate;nitrous acid is CC(C)(C)O[N+](=O)[O-].O=NO.
What is the InChIKey of tert-butyl nitrate;nitrous acid?
The InChIKey is CKMKZHAUTISLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3.HNO2/c1-4(2,3)8-5(6)7;2-1-3/h1-3H3;(H,2,3).
What are the key properties of tert-butyl nitrate;nitrous acid?
tert-butyl nitrate;nitrous acid has a molecular weight of 166.13 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl nitrate;nitrous acid is sourced from PubChem (CID 175200282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).