3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2,9-diene-5,12-dione

C11H12N4O2 — CID 2833366

IUPAC3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2,9-diene-5,12-dione
SMILESO=C1NN=C2C3CC(CC12)C1=NNC(=O)C1C3
InChIInChI=1S/C11H12N4O2/c16-10-6-2-4-1-5(9(6)13-14-10)3-7-8(4)12-15-11(7)17/h4-7H,1-3H2,(H,14,16)(H,15,17)
InChIKeyJCXUOPSZOYPQOC-UHFFFAOYSA-N
MW232.24 g/mol
LogP-0.38
Rot. Bonds

About 3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2,9-diene-5,12-dione

3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2,9-diene-5,12-dione (PubChem CID 2833366) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2,9-diene-5,12-dione.

Molecular Properties

Compound Name3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2,9-diene-5,12-dione
PubChem CID2833366
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2,9-diene-5,12-dione
SMILESO=C1NN=C2C3CC(CC12)C1=NNC(=O)C1C3
InChIInChI=1S/C11H12N4O2/c16-10-6-2-4-1-5(9(6)13-14-10)3-7-8(4)12-15-11(7)17/h4-7H,1-3H2,(H,14,16)(H,15,17)
InChIKeyJCXUOPSZOYPQOC-UHFFFAOYSA-N
XLogP-0.38
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2,9-diene-5,12-dione?
The IUPAC name of 3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2,9-diene-5,12-dione (CID 2833366) is 3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2,9-diene-5,12-dione.
What is the SMILES notation for 3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2,9-diene-5,12-dione?
The canonical SMILES for 3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2,9-diene-5,12-dione is O=C1NN=C2C3CC(CC12)C1=NNC(=O)C1C3.
What is the InChIKey of 3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2,9-diene-5,12-dione?
The InChIKey is JCXUOPSZOYPQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c16-10-6-2-4-1-5(9(6)13-14-10)3-7-8(4)12-15-11(7)17/h4-7H,1-3H2,(H,14,16)(H,15,17).
What are the key properties of 3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2,9-diene-5,12-dione?
3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2,9-diene-5,12-dione has a molecular weight of 232.24 g/mol, XLogP of -0.38, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2,9-diene-5,12-dione is sourced from PubChem (CID 2833366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).