2,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane

C9H12N4O6 — CID 584428

IUPAC2,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane
SMILESO=[N+]([O-])C1C2CC3([N+](=O)[O-])CN1CC([N+](=O)[O-])(C2)C3
InChIInChI=1S/C9H12N4O6/c14-11(15)7-6-1-8(12(16)17)3-9(2-6,13(18)19)5-10(7)4-8/h6-7H,1-5H2
InChIKeyMVNXUGOMOGXGES-UHFFFAOYSA-N
MW272.22 g/mol
LogP-0.25
Rot. Bonds3

About 2,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane

2,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane (PubChem CID 584428) has the molecular formula C9H12N4O6 and a molecular weight of 272.22 g/mol. Its IUPAC name is 2,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name2,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane
PubChem CID584428
Molecular FormulaC9H12N4O6
Molecular Weight272.22 g/mol
Exact Mass272.08
IUPAC Name2,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane
SMILESO=[N+]([O-])C1C2CC3([N+](=O)[O-])CN1CC([N+](=O)[O-])(C2)C3
InChIInChI=1S/C9H12N4O6/c14-11(15)7-6-1-8(12(16)17)3-9(2-6,13(18)19)5-10(7)4-8/h6-7H,1-5H2
InChIKeyMVNXUGOMOGXGES-UHFFFAOYSA-N
XLogP-0.25
TPSA132.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane?
The IUPAC name of 2,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane (CID 584428) is 2,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 2,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 2,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane is O=[N+]([O-])C1C2CC3([N+](=O)[O-])CN1CC([N+](=O)[O-])(C2)C3.
What is the InChIKey of 2,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane?
The InChIKey is MVNXUGOMOGXGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O6/c14-11(15)7-6-1-8(12(16)17)3-9(2-6,13(18)19)5-10(7)4-8/h6-7H,1-5H2.
What are the key properties of 2,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane?
2,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane has a molecular weight of 272.22 g/mol, XLogP of -0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 584428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).