4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C10H13N3O2 — CID 90482532

IUPAC4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC1=CC2CCC1n1c(=O)n(C)c(=O)n12
InChIInChI=1S/C10H13N3O2/c1-6-5-7-3-4-8(6)13-10(15)11(2)9(14)12(7)13/h5,7-8H,3-4H2,1-2H3
InChIKeyABDWCRBYCCBNQG-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.18
Rot. Bonds

About 4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 90482532) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID90482532
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC1=CC2CCC1n1c(=O)n(C)c(=O)n12
InChIInChI=1S/C10H13N3O2/c1-6-5-7-3-4-8(6)13-10(15)11(2)9(14)12(7)13/h5,7-8H,3-4H2,1-2H3
InChIKeyABDWCRBYCCBNQG-UHFFFAOYSA-N
XLogP0.18
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.18
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 4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 90482532) is 4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CC1=CC2CCC1n1c(=O)n(C)c(=O)n12.
What is the InChIKey of 4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is ABDWCRBYCCBNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-6-5-7-3-4-8(6)13-10(15)11(2)9(14)12(7)13/h5,7-8H,3-4H2,1-2H3.
What are the key properties of 4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 207.23 g/mol, XLogP of 0.18, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 90482532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).