1,5,8,12-tetrazabicyclo[10.2.2]hexadecane-13,14-dione

C12H22N4O2 — CID 11086312

IUPAC1,5,8,12-tetrazabicyclo[10.2.2]hexadecane-13,14-dione
SMILESO=C1C(=O)N2CCCNCCNCCCN1CC2
InChIInChI=1S/C12H22N4O2/c17-11-12(18)16-8-2-4-14-6-5-13-3-1-7-15(11)9-10-16/h13-14H,1-10H2
InChIKeyJPVVKPSBBSOVIG-UHFFFAOYSA-N
MW254.33 g/mol
LogP-1.37
Rot. Bonds

About 1,5,8,12-tetrazabicyclo[10.2.2]hexadecane-13,14-dione

1,5,8,12-tetrazabicyclo[10.2.2]hexadecane-13,14-dione (PubChem CID 11086312) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1,5,8,12-tetrazabicyclo[10.2.2]hexadecane-13,14-dione.

Molecular Properties

Compound Name1,5,8,12-tetrazabicyclo[10.2.2]hexadecane-13,14-dione
PubChem CID11086312
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name1,5,8,12-tetrazabicyclo[10.2.2]hexadecane-13,14-dione
SMILESO=C1C(=O)N2CCCNCCNCCCN1CC2
InChIInChI=1S/C12H22N4O2/c17-11-12(18)16-8-2-4-14-6-5-13-3-1-7-15(11)9-10-16/h13-14H,1-10H2
InChIKeyJPVVKPSBBSOVIG-UHFFFAOYSA-N
XLogP-1.37
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5,8,12-tetrazabicyclo[10.2.2]hexadecane-13,14-dione?
The IUPAC name of 1,5,8,12-tetrazabicyclo[10.2.2]hexadecane-13,14-dione (CID 11086312) is 1,5,8,12-tetrazabicyclo[10.2.2]hexadecane-13,14-dione.
What is the SMILES notation for 1,5,8,12-tetrazabicyclo[10.2.2]hexadecane-13,14-dione?
The canonical SMILES for 1,5,8,12-tetrazabicyclo[10.2.2]hexadecane-13,14-dione is O=C1C(=O)N2CCCNCCNCCCN1CC2.
What is the InChIKey of 1,5,8,12-tetrazabicyclo[10.2.2]hexadecane-13,14-dione?
The InChIKey is JPVVKPSBBSOVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c17-11-12(18)16-8-2-4-14-6-5-13-3-1-7-15(11)9-10-16/h13-14H,1-10H2.
What are the key properties of 1,5,8,12-tetrazabicyclo[10.2.2]hexadecane-13,14-dione?
1,5,8,12-tetrazabicyclo[10.2.2]hexadecane-13,14-dione has a molecular weight of 254.33 g/mol, XLogP of -1.37, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,8,12-tetrazabicyclo[10.2.2]hexadecane-13,14-dione is sourced from PubChem (CID 11086312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).