4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C8H9N3O2 — CID 548811

IUPAC4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)C1C=CC2C1
InChIInChI=1S/C8H9N3O2/c1-9-7(12)10-5-2-3-6(4-5)11(10)8(9)13/h2-3,5-6H,4H2,1H3
InChIKeyQWJZPXDTVSNMNS-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.60
Rot. Bonds

About 4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 548811) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID548811
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)C1C=CC2C1
InChIInChI=1S/C8H9N3O2/c1-9-7(12)10-5-2-3-6(4-5)11(10)8(9)13/h2-3,5-6H,4H2,1H3
InChIKeyQWJZPXDTVSNMNS-UHFFFAOYSA-N
XLogP-0.60
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 548811) is 4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cn1c(=O)n2n(c1=O)C1C=CC2C1.
What is the InChIKey of 4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is QWJZPXDTVSNMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-9-7(12)10-5-2-3-6(4-5)11(10)8(9)13/h2-3,5-6H,4H2,1H3.
What are the key properties of 4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 179.18 g/mol, XLogP of -0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 548811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).