3,5,9,11-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,10,12-tetrone

C8H8N4O4 — CID 101425559

IUPAC3,5,9,11-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,10,12-tetrone
SMILESO=C1NC(=O)C2C(N1)C1C(=O)NC(=O)NC21
InChIInChI=1S/C8H8N4O4/c13-5-1-3(9-7(15)11-5)2-4(1)10-8(16)12-6(2)14/h1-4H,(H2,9,11,13,15)(H2,10,12,14,16)
InChIKeyLRFJERMEBKCIKN-UHFFFAOYSA-N
MW224.18 g/mol
LogP-2.35
Rot. Bonds

About 3,5,9,11-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,10,12-tetrone

3,5,9,11-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,10,12-tetrone (PubChem CID 101425559) has the molecular formula C8H8N4O4 and a molecular weight of 224.18 g/mol. Its IUPAC name is 3,5,9,11-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,10,12-tetrone.

Molecular Properties

Compound Name3,5,9,11-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,10,12-tetrone
PubChem CID101425559
Molecular FormulaC8H8N4O4
Molecular Weight224.18 g/mol
Exact Mass224.05
IUPAC Name3,5,9,11-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,10,12-tetrone
SMILESO=C1NC(=O)C2C(N1)C1C(=O)NC(=O)NC21
InChIInChI=1S/C8H8N4O4/c13-5-1-3(9-7(15)11-5)2-4(1)10-8(16)12-6(2)14/h1-4H,(H2,9,11,13,15)(H2,10,12,14,16)
InChIKeyLRFJERMEBKCIKN-UHFFFAOYSA-N
XLogP-2.35
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 5-2.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5,9,11-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,10,12-tetrone?
The IUPAC name of 3,5,9,11-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,10,12-tetrone (CID 101425559) is 3,5,9,11-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,10,12-tetrone.
What is the SMILES notation for 3,5,9,11-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,10,12-tetrone?
The canonical SMILES for 3,5,9,11-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,10,12-tetrone is O=C1NC(=O)C2C(N1)C1C(=O)NC(=O)NC21.
What is the InChIKey of 3,5,9,11-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,10,12-tetrone?
The InChIKey is LRFJERMEBKCIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O4/c13-5-1-3(9-7(15)11-5)2-4(1)10-8(16)12-6(2)14/h1-4H,(H2,9,11,13,15)(H2,10,12,14,16).
What are the key properties of 3,5,9,11-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,10,12-tetrone?
3,5,9,11-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,10,12-tetrone has a molecular weight of 224.18 g/mol, XLogP of -2.35, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,9,11-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,10,12-tetrone is sourced from PubChem (CID 101425559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).