1,4-diazabicyclo[2.2.2]octane;bis(1-iodo-3,5-dinitrobenzene)

C18H18I2N6O8 — CID 139194345

IUPAC1,4-diazabicyclo[2.2.2]octane;bis(1-iodo-3,5-dinitrobenzene)
SMILESC1CN2CCN1CC2.O=[N+]([O-])c1cc(I)cc([N+](=O)[O-])c1.O=[N+]([O-])c1cc(I)cc([N+](=O)[O-])c1
InChIInChI=1S/2C6H3IN2O4.C6H12N2/c2*7-4-1-5(8(10)11)3-6(2-4)9(12)13;1-2-8-5-3-7(1)4-6-8/h2*1-3H;1-6H2
InChIKeyRFLAUXGPSVDCSB-UHFFFAOYSA-N
MW700.18 g/mol
LogP3.83
Rot. Bonds4

About 1,4-diazabicyclo[2.2.2]octane;bis(1-iodo-3,5-dinitrobenzene)

1,4-diazabicyclo[2.2.2]octane;bis(1-iodo-3,5-dinitrobenzene) (PubChem CID 139194345) has the molecular formula C18H18I2N6O8 and a molecular weight of 700.18 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octane;bis(1-iodo-3,5-dinitrobenzene).

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octane;bis(1-iodo-3,5-dinitrobenzene)
PubChem CID139194345
Molecular FormulaC18H18I2N6O8
Molecular Weight700.18 g/mol
Exact Mass699.93
IUPAC Name1,4-diazabicyclo[2.2.2]octane;bis(1-iodo-3,5-dinitrobenzene)
SMILESC1CN2CCN1CC2.O=[N+]([O-])c1cc(I)cc([N+](=O)[O-])c1.O=[N+]([O-])c1cc(I)cc([N+](=O)[O-])c1
InChIInChI=1S/2C6H3IN2O4.C6H12N2/c2*7-4-1-5(8(10)11)3-6(2-4)9(12)13;1-2-8-5-3-7(1)4-6-8/h2*1-3H;1-6H2
InChIKeyRFLAUXGPSVDCSB-UHFFFAOYSA-N
XLogP3.83
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.18
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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 1,4-diazabicyclo[2.2.2]octane;bis(1-iodo-3,5-dinitrobenzene)?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octane;bis(1-iodo-3,5-dinitrobenzene) (CID 139194345) is 1,4-diazabicyclo[2.2.2]octane;bis(1-iodo-3,5-dinitrobenzene).
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octane;bis(1-iodo-3,5-dinitrobenzene)?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octane;bis(1-iodo-3,5-dinitrobenzene) is C1CN2CCN1CC2.O=[N+]([O-])c1cc(I)cc([N+](=O)[O-])c1.O=[N+]([O-])c1cc(I)cc([N+](=O)[O-])c1.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octane;bis(1-iodo-3,5-dinitrobenzene)?
The InChIKey is RFLAUXGPSVDCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H3IN2O4.C6H12N2/c2*7-4-1-5(8(10)11)3-6(2-4)9(12)13;1-2-8-5-3-7(1)4-6-8/h2*1-3H;1-6H2.
What are the key properties of 1,4-diazabicyclo[2.2.2]octane;bis(1-iodo-3,5-dinitrobenzene)?
1,4-diazabicyclo[2.2.2]octane;bis(1-iodo-3,5-dinitrobenzene) has a molecular weight of 700.18 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octane;bis(1-iodo-3,5-dinitrobenzene) is sourced from PubChem (CID 139194345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).