3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,12-diene-4,6-dione

C9H10N4O2 — CID 154238866

IUPAC3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,12-diene-4,6-dione
SMILESO=C1NC(=O)C2CN3NCC=CC3=C2N1
InChIInChI=1S/C9H10N4O2/c14-8-5-4-13-6(2-1-3-10-13)7(5)11-9(15)12-8/h1-2,5,10H,3-4H2,(H2,11,12,14,15)
InChIKeyZKCIFZFYUNGIMS-UHFFFAOYSA-N
MW206.20 g/mol
LogP-0.96
Rot. Bonds

About 3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,12-diene-4,6-dione

3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,12-diene-4,6-dione (PubChem CID 154238866) has the molecular formula C9H10N4O2 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,12-diene-4,6-dione.

Molecular Properties

Compound Name3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,12-diene-4,6-dione
PubChem CID154238866
Molecular FormulaC9H10N4O2
Molecular Weight206.20 g/mol
Exact Mass206.08
IUPAC Name3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,12-diene-4,6-dione
SMILESO=C1NC(=O)C2CN3NCC=CC3=C2N1
InChIInChI=1S/C9H10N4O2/c14-8-5-4-13-6(2-1-3-10-13)7(5)11-9(15)12-8/h1-2,5,10H,3-4H2,(H2,11,12,14,15)
InChIKeyZKCIFZFYUNGIMS-UHFFFAOYSA-N
XLogP-0.96
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4a,5-dihydro-1H-pyrimido[4,5-a]indolizine-2,4-dione
CID 141415549
4a,5,7,8-tetrahydro-1H-pyrimido[4,5-a]indolizine-2,4-dione
CID 141415558
1,4a,5,7-Tetrahydropyrimido[4,5-a]pyrrolizine-2,4-dione
CID 141415579

Frequently Asked Questions

What is the IUPAC name of 3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,12-diene-4,6-dione?
The IUPAC name of 3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,12-diene-4,6-dione (CID 154238866) is 3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,12-diene-4,6-dione.
What is the SMILES notation for 3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,12-diene-4,6-dione?
The canonical SMILES for 3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,12-diene-4,6-dione is O=C1NC(=O)C2CN3NCC=CC3=C2N1.
What is the InChIKey of 3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,12-diene-4,6-dione?
The InChIKey is ZKCIFZFYUNGIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c14-8-5-4-13-6(2-1-3-10-13)7(5)11-9(15)12-8/h1-2,5,10H,3-4H2,(H2,11,12,14,15).
What are the key properties of 3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,12-diene-4,6-dione?
3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,12-diene-4,6-dione has a molecular weight of 206.20 g/mol, XLogP of -0.96, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,12-diene-4,6-dione is sourced from PubChem (CID 154238866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).