2-(1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate

C10H13N3O6 — CID 4200195

IUPAC2-(1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate
SMILESO=C([O-])C[NH+]1CC2([N+](=O)[O-])C=CCC([N+](=O)[O-])(C1)C2
InChIInChI=1S/C10H13N3O6/c14-8(15)4-11-6-9(12(16)17)2-1-3-10(5-9,7-11)13(18)19/h1-2H,3-7H2,(H,14,15)
InChIKeyVIEUWZGHQLHPEB-UHFFFAOYSA-N
MW271.23 g/mol
LogP-2.98
Rot. Bonds4

About 2-(1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate

2-(1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate (PubChem CID 4200195) has the molecular formula C10H13N3O6 and a molecular weight of 271.23 g/mol. Its IUPAC name is 2-(1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate.

Molecular Properties

Compound Name2-(1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate
PubChem CID4200195
Molecular FormulaC10H13N3O6
Molecular Weight271.23 g/mol
Exact Mass271.08
IUPAC Name2-(1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate
SMILESO=C([O-])C[NH+]1CC2([N+](=O)[O-])C=CCC([N+](=O)[O-])(C1)C2
InChIInChI=1S/C10H13N3O6/c14-8(15)4-11-6-9(12(16)17)2-1-3-10(5-9,7-11)13(18)19/h1-2H,3-7H2,(H,14,15)
InChIKeyVIEUWZGHQLHPEB-UHFFFAOYSA-N
XLogP-2.98
TPSA130.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 5-2.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate?
The IUPAC name of 2-(1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate (CID 4200195) is 2-(1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate.
What is the SMILES notation for 2-(1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate?
The canonical SMILES for 2-(1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate is O=C([O-])C[NH+]1CC2([N+](=O)[O-])C=CCC([N+](=O)[O-])(C1)C2.
What is the InChIKey of 2-(1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate?
The InChIKey is VIEUWZGHQLHPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O6/c14-8(15)4-11-6-9(12(16)17)2-1-3-10(5-9,7-11)13(18)19/h1-2H,3-7H2,(H,14,15).
What are the key properties of 2-(1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate?
2-(1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate has a molecular weight of 271.23 g/mol, XLogP of -2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate is sourced from PubChem (CID 4200195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).