1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-11,12-dione

C10H18N4O2 — CID 10799267

IUPAC1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-11,12-dione
SMILESO=C1C(=O)N2CCNCCNCCN1CC2
InChIInChI=1S/C10H18N4O2/c15-9-10(16)14-6-4-12-2-1-11-3-5-13(9)7-8-14/h11-12H,1-8H2
InChIKeyAMVQWNQETPVABI-UHFFFAOYSA-N
MW226.28 g/mol
LogP-2.15
Rot. Bonds

About 1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-11,12-dione

1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-11,12-dione (PubChem CID 10799267) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-11,12-dione.

Molecular Properties

Compound Name1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-11,12-dione
PubChem CID10799267
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-11,12-dione
SMILESO=C1C(=O)N2CCNCCNCCN1CC2
InChIInChI=1S/C10H18N4O2/c15-9-10(16)14-6-4-12-2-1-11-3-5-13(9)7-8-14/h11-12H,1-8H2
InChIKeyAMVQWNQETPVABI-UHFFFAOYSA-N
XLogP-2.15
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-2.15
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 1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-11,12-dione?
The IUPAC name of 1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-11,12-dione (CID 10799267) is 1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-11,12-dione.
What is the SMILES notation for 1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-11,12-dione?
The canonical SMILES for 1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-11,12-dione is O=C1C(=O)N2CCNCCNCCN1CC2.
What is the InChIKey of 1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-11,12-dione?
The InChIKey is AMVQWNQETPVABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c15-9-10(16)14-6-4-12-2-1-11-3-5-13(9)7-8-14/h11-12H,1-8H2.
What are the key properties of 1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-11,12-dione?
1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-11,12-dione has a molecular weight of 226.28 g/mol, XLogP of -2.15, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-11,12-dione is sourced from PubChem (CID 10799267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).