3-N,3-N,3-N',3-N'-tetrafluoro-7,7-dinitro-1,5-diazocane-3,3-diamine

C6H10F4N6O4 — CID 18539312

IUPAC3-N,3-N,3-N',3-N'-tetrafluoro-7,7-dinitro-1,5-diazocane-3,3-diamine
SMILESO=[N+]([O-])C1([N+](=O)[O-])CNCC(N(F)F)(N(F)F)CNC1
InChIInChI=1S/C6H10F4N6O4/c7-13(8)5(14(9)10)1-11-3-6(15(17)18,16(19)20)4-12-2-5/h11-12H,1-4H2
InChIKeySOXVNOYOPQBCFY-UHFFFAOYSA-N
MW306.18 g/mol
LogP-0.73
Rot. Bonds4

About 3-N,3-N,3-N',3-N'-tetrafluoro-7,7-dinitro-1,5-diazocane-3,3-diamine

3-N,3-N,3-N',3-N'-tetrafluoro-7,7-dinitro-1,5-diazocane-3,3-diamine (PubChem CID 18539312) has the molecular formula C6H10F4N6O4 and a molecular weight of 306.18 g/mol. Its IUPAC name is 3-N,3-N,3-N',3-N'-tetrafluoro-7,7-dinitro-1,5-diazocane-3,3-diamine.

Molecular Properties

Compound Name3-N,3-N,3-N',3-N'-tetrafluoro-7,7-dinitro-1,5-diazocane-3,3-diamine
PubChem CID18539312
Molecular FormulaC6H10F4N6O4
Molecular Weight306.18 g/mol
Exact Mass306.07
IUPAC Name3-N,3-N,3-N',3-N'-tetrafluoro-7,7-dinitro-1,5-diazocane-3,3-diamine
SMILESO=[N+]([O-])C1([N+](=O)[O-])CNCC(N(F)F)(N(F)F)CNC1
InChIInChI=1S/C6H10F4N6O4/c7-13(8)5(14(9)10)1-11-3-6(15(17)18,16(19)20)4-12-2-5/h11-12H,1-4H2
InChIKeySOXVNOYOPQBCFY-UHFFFAOYSA-N
XLogP-0.73
TPSA116.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'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 3-N,3-N,3-N',3-N'-tetrafluoro-7,7-dinitro-1,5-diazocane-3,3-diamine?
The IUPAC name of 3-N,3-N,3-N',3-N'-tetrafluoro-7,7-dinitro-1,5-diazocane-3,3-diamine (CID 18539312) is 3-N,3-N,3-N',3-N'-tetrafluoro-7,7-dinitro-1,5-diazocane-3,3-diamine.
What is the SMILES notation for 3-N,3-N,3-N',3-N'-tetrafluoro-7,7-dinitro-1,5-diazocane-3,3-diamine?
The canonical SMILES for 3-N,3-N,3-N',3-N'-tetrafluoro-7,7-dinitro-1,5-diazocane-3,3-diamine is O=[N+]([O-])C1([N+](=O)[O-])CNCC(N(F)F)(N(F)F)CNC1.
What is the InChIKey of 3-N,3-N,3-N',3-N'-tetrafluoro-7,7-dinitro-1,5-diazocane-3,3-diamine?
The InChIKey is SOXVNOYOPQBCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F4N6O4/c7-13(8)5(14(9)10)1-11-3-6(15(17)18,16(19)20)4-12-2-5/h11-12H,1-4H2.
What are the key properties of 3-N,3-N,3-N',3-N'-tetrafluoro-7,7-dinitro-1,5-diazocane-3,3-diamine?
3-N,3-N,3-N',3-N'-tetrafluoro-7,7-dinitro-1,5-diazocane-3,3-diamine has a molecular weight of 306.18 g/mol, XLogP of -0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,3-N',3-N'-tetrafluoro-7,7-dinitro-1,5-diazocane-3,3-diamine is sourced from PubChem (CID 18539312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).