3,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane

C9H12N4O6 — CID 14613935

IUPAC3,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane
SMILESO=[N+]([O-])C12CN3CC([N+](=O)[O-])(C1)CC([N+](=O)[O-])(C3)C2
InChIInChI=1S/C9H12N4O6/c14-11(15)7-1-8(12(16)17)3-9(2-7,13(18)19)6-10(4-7)5-8/h1-6H2
InChIKeyWJVZACMXAFMMDW-UHFFFAOYSA-N
MW272.22 g/mol
LogP-0.45
Rot. Bonds3

About 3,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane

3,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane (PubChem CID 14613935) has the molecular formula C9H12N4O6 and a molecular weight of 272.22 g/mol. Its IUPAC name is 3,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name3,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane
PubChem CID14613935
Molecular FormulaC9H12N4O6
Molecular Weight272.22 g/mol
Exact Mass272.08
IUPAC Name3,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane
SMILESO=[N+]([O-])C12CN3CC([N+](=O)[O-])(C1)CC([N+](=O)[O-])(C3)C2
InChIInChI=1S/C9H12N4O6/c14-11(15)7-1-8(12(16)17)3-9(2-7,13(18)19)6-10(4-7)5-8/h1-6H2
InChIKeyWJVZACMXAFMMDW-UHFFFAOYSA-N
XLogP-0.45
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 ≤ 5-0.45
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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Related Compounds

2,5,7-Trinitro-1-azatricyclo[3.3.1.13,7]decane
CID 584428

Frequently Asked Questions

What is the IUPAC name of 3,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane?
The IUPAC name of 3,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane (CID 14613935) is 3,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 3,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 3,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane is O=[N+]([O-])C12CN3CC([N+](=O)[O-])(C1)CC([N+](=O)[O-])(C3)C2.
What is the InChIKey of 3,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane?
The InChIKey is WJVZACMXAFMMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O6/c14-11(15)7-1-8(12(16)17)3-9(2-7,13(18)19)6-10(4-7)5-8/h1-6H2.
What are the key properties of 3,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane?
3,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane has a molecular weight of 272.22 g/mol, XLogP of -0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 14613935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).