1,5-dinitro-1,5-diazocane-3,7-dione

C6H8N4O6 — CID 10681055

IUPAC1,5-dinitro-1,5-diazocane-3,7-dione
SMILESO=C1CN([N+](=O)[O-])CC(=O)CN([N+](=O)[O-])C1
InChIInChI=1S/C6H8N4O6/c11-5-1-7(9(13)14)3-6(12)4-8(2-5)10(15)16/h1-4H2
InChIKeyUGDPQTIYSDEDAH-UHFFFAOYSA-N
MW232.15 g/mol
LogP-1.87
Rot. Bonds2

About 1,5-dinitro-1,5-diazocane-3,7-dione

1,5-dinitro-1,5-diazocane-3,7-dione (PubChem CID 10681055) has the molecular formula C6H8N4O6 and a molecular weight of 232.15 g/mol. Its IUPAC name is 1,5-dinitro-1,5-diazocane-3,7-dione.

Molecular Properties

Compound Name1,5-dinitro-1,5-diazocane-3,7-dione
PubChem CID10681055
Molecular FormulaC6H8N4O6
Molecular Weight232.15 g/mol
Exact Mass232.04
IUPAC Name1,5-dinitro-1,5-diazocane-3,7-dione
SMILESO=C1CN([N+](=O)[O-])CC(=O)CN([N+](=O)[O-])C1
InChIInChI=1S/C6H8N4O6/c11-5-1-7(9(13)14)3-6(12)4-8(2-5)10(15)16/h1-4H2
InChIKeyUGDPQTIYSDEDAH-UHFFFAOYSA-N
XLogP-1.87
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.15
LogP ≤ 5-1.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,5-dinitro-1,5-diazocane-3,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,5-dinitro-1,5-diazocane-3,7-dione?
The IUPAC name of 1,5-dinitro-1,5-diazocane-3,7-dione (CID 10681055) is 1,5-dinitro-1,5-diazocane-3,7-dione.
What is the SMILES notation for 1,5-dinitro-1,5-diazocane-3,7-dione?
The canonical SMILES for 1,5-dinitro-1,5-diazocane-3,7-dione is O=C1CN([N+](=O)[O-])CC(=O)CN([N+](=O)[O-])C1.
What is the InChIKey of 1,5-dinitro-1,5-diazocane-3,7-dione?
The InChIKey is UGDPQTIYSDEDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O6/c11-5-1-7(9(13)14)3-6(12)4-8(2-5)10(15)16/h1-4H2.
What are the key properties of 1,5-dinitro-1,5-diazocane-3,7-dione?
1,5-dinitro-1,5-diazocane-3,7-dione has a molecular weight of 232.15 g/mol, XLogP of -1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dinitro-1,5-diazocane-3,7-dione is sourced from PubChem (CID 10681055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).