1,5-dinitro-3-nitroso-1,3,5-triazocane;1,3,5-trinitro-1,3,5-triazocane

C10H20N12O11 — CID 87575697

IUPAC1,5-dinitro-3-nitroso-1,3,5-triazocane;1,3,5-trinitro-1,3,5-triazocane
SMILESO=NN1CN([N+](=O)[O-])CCCN([N+](=O)[O-])C1.O=[N+]([O-])N1CCCN([N+](=O)[O-])CN([N+](=O)[O-])C1
InChIInChI=1S/C5H10N6O6.C5H10N6O5/c12-9(13)6-2-1-3-7(10(14)15)5-8(4-6)11(16)17;12-6-7-4-8(10(13)14)2-1-3-9(5-7)11(15)16/h1-5H2;1-5H2
InChIKeyMUSYEGIYTWKAMO-UHFFFAOYSA-N
MW484.34 g/mol
LogP-1.94
Rot. Bonds6

About 1,5-dinitro-3-nitroso-1,3,5-triazocane;1,3,5-trinitro-1,3,5-triazocane

1,5-dinitro-3-nitroso-1,3,5-triazocane;1,3,5-trinitro-1,3,5-triazocane (PubChem CID 87575697) has the molecular formula C10H20N12O11 and a molecular weight of 484.34 g/mol. Its IUPAC name is 1,5-dinitro-3-nitroso-1,3,5-triazocane;1,3,5-trinitro-1,3,5-triazocane.

Molecular Properties

Compound Name1,5-dinitro-3-nitroso-1,3,5-triazocane;1,3,5-trinitro-1,3,5-triazocane
PubChem CID87575697
Molecular FormulaC10H20N12O11
Molecular Weight484.34 g/mol
Exact Mass484.14
IUPAC Name1,5-dinitro-3-nitroso-1,3,5-triazocane;1,3,5-trinitro-1,3,5-triazocane
SMILESO=NN1CN([N+](=O)[O-])CCCN([N+](=O)[O-])C1.O=[N+]([O-])N1CCCN([N+](=O)[O-])CN([N+](=O)[O-])C1
InChIInChI=1S/C5H10N6O6.C5H10N6O5/c12-9(13)6-2-1-3-7(10(14)15)5-8(4-6)11(16)17;12-6-7-4-8(10(13)14)2-1-3-9(5-7)11(15)16/h1-5H2;1-5H2
InChIKeyMUSYEGIYTWKAMO-UHFFFAOYSA-N
XLogP-1.94
TPSA264.57 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.34
LogP ≤ 5-1.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of 1,5-dinitro-3-nitroso-1,3,5-triazocane;1,3,5-trinitro-1,3,5-triazocane?
The IUPAC name of 1,5-dinitro-3-nitroso-1,3,5-triazocane;1,3,5-trinitro-1,3,5-triazocane (CID 87575697) is 1,5-dinitro-3-nitroso-1,3,5-triazocane;1,3,5-trinitro-1,3,5-triazocane.
What is the SMILES notation for 1,5-dinitro-3-nitroso-1,3,5-triazocane;1,3,5-trinitro-1,3,5-triazocane?
The canonical SMILES for 1,5-dinitro-3-nitroso-1,3,5-triazocane;1,3,5-trinitro-1,3,5-triazocane is O=NN1CN([N+](=O)[O-])CCCN([N+](=O)[O-])C1.O=[N+]([O-])N1CCCN([N+](=O)[O-])CN([N+](=O)[O-])C1.
What is the InChIKey of 1,5-dinitro-3-nitroso-1,3,5-triazocane;1,3,5-trinitro-1,3,5-triazocane?
The InChIKey is MUSYEGIYTWKAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N6O6.C5H10N6O5/c12-9(13)6-2-1-3-7(10(14)15)5-8(4-6)11(16)17;12-6-7-4-8(10(13)14)2-1-3-9(5-7)11(15)16/h1-5H2;1-5H2.
What are the key properties of 1,5-dinitro-3-nitroso-1,3,5-triazocane;1,3,5-trinitro-1,3,5-triazocane?
1,5-dinitro-3-nitroso-1,3,5-triazocane;1,3,5-trinitro-1,3,5-triazocane has a molecular weight of 484.34 g/mol, XLogP of -1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dinitro-3-nitroso-1,3,5-triazocane;1,3,5-trinitro-1,3,5-triazocane is sourced from PubChem (CID 87575697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).