2-bicyclo[2.2.1]hept-5-enyl(trinitroso)azanium

C7H9N4O3+ — CID 163962333

IUPAC2-bicyclo[2.2.1]hept-5-enyl(trinitroso)azanium
SMILESO=N[N+](N=O)(N=O)C1CC2C=CC1C2
InChIInChI=1S/C7H9N4O3/c12-8-11(9-13,10-14)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2/q+1
InChIKeyMNERDXBLDWVKLA-UHFFFAOYSA-N
MW197.17 g/mol
LogP1.81
Rot. Bonds4

About 2-bicyclo[2.2.1]hept-5-enyl(trinitroso)azanium

2-bicyclo[2.2.1]hept-5-enyl(trinitroso)azanium (PubChem CID 163962333) has the molecular formula C7H9N4O3+ and a molecular weight of 197.17 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enyl(trinitroso)azanium.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enyl(trinitroso)azanium
PubChem CID163962333
Molecular FormulaC7H9N4O3+
Molecular Weight197.17 g/mol
Exact Mass197.07
IUPAC Name2-bicyclo[2.2.1]hept-5-enyl(trinitroso)azanium
SMILESO=N[N+](N=O)(N=O)C1CC2C=CC1C2
InChIInChI=1S/C7H9N4O3/c12-8-11(9-13,10-14)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2/q+1
InChIKeyMNERDXBLDWVKLA-UHFFFAOYSA-N
XLogP1.81
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.17
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl(trinitroso)azanium?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl(trinitroso)azanium (CID 163962333) is 2-bicyclo[2.2.1]hept-5-enyl(trinitroso)azanium.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enyl(trinitroso)azanium?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enyl(trinitroso)azanium is O=N[N+](N=O)(N=O)C1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enyl(trinitroso)azanium?
The InChIKey is MNERDXBLDWVKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N4O3/c12-8-11(9-13,10-14)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2/q+1.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enyl(trinitroso)azanium?
2-bicyclo[2.2.1]hept-5-enyl(trinitroso)azanium has a molecular weight of 197.17 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enyl(trinitroso)azanium is sourced from PubChem (CID 163962333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).