3,7-dimethyl-1,5-dinitro-3,7-diazoniabicyclo[3.3.1]nonane

C9H18N4O4+2 — CID 7034891

IUPAC3,7-dimethyl-1,5-dinitro-3,7-diazoniabicyclo[3.3.1]nonane
SMILESC[NH+]1CC2([N+](=O)[O-])C[NH+](C)CC([N+](=O)[O-])(C1)C2
InChIInChI=1S/C9H16N4O4/c1-10-4-8(12(14)15)3-9(5-10,13(16)17)7-11(2)6-8/h3-7H2,1-2H3/p+2
InChIKeyXNLABIJSWHXLRJ-UHFFFAOYSA-P
MW246.27 g/mol
LogP-3.54
Rot. Bonds2

About 3,7-dimethyl-1,5-dinitro-3,7-diazoniabicyclo[3.3.1]nonane

3,7-dimethyl-1,5-dinitro-3,7-diazoniabicyclo[3.3.1]nonane (PubChem CID 7034891) has the molecular formula C9H18N4O4+2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3,7-dimethyl-1,5-dinitro-3,7-diazoniabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3,7-dimethyl-1,5-dinitro-3,7-diazoniabicyclo[3.3.1]nonane
PubChem CID7034891
Molecular FormulaC9H18N4O4+2
Molecular Weight246.27 g/mol
Exact Mass246.13
IUPAC Name3,7-dimethyl-1,5-dinitro-3,7-diazoniabicyclo[3.3.1]nonane
SMILESC[NH+]1CC2([N+](=O)[O-])C[NH+](C)CC([N+](=O)[O-])(C1)C2
InChIInChI=1S/C9H16N4O4/c1-10-4-8(12(14)15)3-9(5-10,13(16)17)7-11(2)6-8/h3-7H2,1-2H3/p+2
InChIKeyXNLABIJSWHXLRJ-UHFFFAOYSA-P
XLogP-3.54
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 5-3.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1,5-dinitro-3,7-diazoniabicyclo[3.3.1]nonane?
The IUPAC name of 3,7-dimethyl-1,5-dinitro-3,7-diazoniabicyclo[3.3.1]nonane (CID 7034891) is 3,7-dimethyl-1,5-dinitro-3,7-diazoniabicyclo[3.3.1]nonane.
What is the SMILES notation for 3,7-dimethyl-1,5-dinitro-3,7-diazoniabicyclo[3.3.1]nonane?
The canonical SMILES for 3,7-dimethyl-1,5-dinitro-3,7-diazoniabicyclo[3.3.1]nonane is C[NH+]1CC2([N+](=O)[O-])C[NH+](C)CC([N+](=O)[O-])(C1)C2.
What is the InChIKey of 3,7-dimethyl-1,5-dinitro-3,7-diazoniabicyclo[3.3.1]nonane?
The InChIKey is XNLABIJSWHXLRJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C9H16N4O4/c1-10-4-8(12(14)15)3-9(5-10,13(16)17)7-11(2)6-8/h3-7H2,1-2H3/p+2.
What are the key properties of 3,7-dimethyl-1,5-dinitro-3,7-diazoniabicyclo[3.3.1]nonane?
3,7-dimethyl-1,5-dinitro-3,7-diazoniabicyclo[3.3.1]nonane has a molecular weight of 246.27 g/mol, XLogP of -3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1,5-dinitro-3,7-diazoniabicyclo[3.3.1]nonane is sourced from PubChem (CID 7034891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).