1,3,5-trinitro-7-nitroso-1,3,5,7-tetrazocane

C4H8N8O7 — CID 21093324

IUPAC1,3,5-trinitro-7-nitroso-1,3,5,7-tetrazocane
SMILESO=NN1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1
InChIInChI=1S/C4H8N8O7/c13-5-6-1-7(10(14)15)3-9(12(18)19)4-8(2-6)11(16)17/h1-4H2
InChIKeyCLKLNZQZAYTILU-UHFFFAOYSA-N
MW280.16 g/mol
LogP-1.71
Rot. Bonds4

About 1,3,5-trinitro-7-nitroso-1,3,5,7-tetrazocane

1,3,5-trinitro-7-nitroso-1,3,5,7-tetrazocane (PubChem CID 21093324) has the molecular formula C4H8N8O7 and a molecular weight of 280.16 g/mol. Its IUPAC name is 1,3,5-trinitro-7-nitroso-1,3,5,7-tetrazocane.

Molecular Properties

Compound Name1,3,5-trinitro-7-nitroso-1,3,5,7-tetrazocane
PubChem CID21093324
Molecular FormulaC4H8N8O7
Molecular Weight280.16 g/mol
Exact Mass280.05
IUPAC Name1,3,5-trinitro-7-nitroso-1,3,5,7-tetrazocane
SMILESO=NN1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1
InChIInChI=1S/C4H8N8O7/c13-5-6-1-7(10(14)15)3-9(12(18)19)4-8(2-6)11(16)17/h1-4H2
InChIKeyCLKLNZQZAYTILU-UHFFFAOYSA-N
XLogP-1.71
TPSA171.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 5-1.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

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N,N-dimethylformamide;1,3,5,7-tetranitro-1,3,5,7-tetrazocane
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3,5,7-trinitroso-1,3,5,7-tetrazocan-1-amine
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1,5-dinitro-1,5-diazocane-3,7-dione
CID 10681055
1-nitroimidazolidine
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CID 27135
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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trinitro-7-nitroso-1,3,5,7-tetrazocane?
The IUPAC name of 1,3,5-trinitro-7-nitroso-1,3,5,7-tetrazocane (CID 21093324) is 1,3,5-trinitro-7-nitroso-1,3,5,7-tetrazocane.
What is the SMILES notation for 1,3,5-trinitro-7-nitroso-1,3,5,7-tetrazocane?
The canonical SMILES for 1,3,5-trinitro-7-nitroso-1,3,5,7-tetrazocane is O=NN1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1.
What is the InChIKey of 1,3,5-trinitro-7-nitroso-1,3,5,7-tetrazocane?
The InChIKey is CLKLNZQZAYTILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N8O7/c13-5-6-1-7(10(14)15)3-9(12(18)19)4-8(2-6)11(16)17/h1-4H2.
What are the key properties of 1,3,5-trinitro-7-nitroso-1,3,5,7-tetrazocane?
1,3,5-trinitro-7-nitroso-1,3,5,7-tetrazocane has a molecular weight of 280.16 g/mol, XLogP of -1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trinitro-7-nitroso-1,3,5,7-tetrazocane is sourced from PubChem (CID 21093324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).