4-methyl-2,4,6-triazatricyclo[5.1.1.02,6]nonane-3,5-dione

C7H9N3O2 — CID 12754518

IUPAC4-methyl-2,4,6-triazatricyclo[5.1.1.02,6]nonane-3,5-dione
SMILESCn1c(=O)n2n(c1=O)C1CC2C1
InChIInChI=1S/C7H9N3O2/c1-8-6(11)9-4-2-5(3-4)10(9)7(8)12/h4-5H,2-3H2,1H3
InChIKeyROEPEXAHURTRES-UHFFFAOYSA-N
MW167.17 g/mol
LogP-0.76
Rot. Bonds

About 4-methyl-2,4,6-triazatricyclo[5.1.1.02,6]nonane-3,5-dione

4-methyl-2,4,6-triazatricyclo[5.1.1.02,6]nonane-3,5-dione (PubChem CID 12754518) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 4-methyl-2,4,6-triazatricyclo[5.1.1.02,6]nonane-3,5-dione.

Molecular Properties

Compound Name4-methyl-2,4,6-triazatricyclo[5.1.1.02,6]nonane-3,5-dione
PubChem CID12754518
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name4-methyl-2,4,6-triazatricyclo[5.1.1.02,6]nonane-3,5-dione
SMILESCn1c(=O)n2n(c1=O)C1CC2C1
InChIInChI=1S/C7H9N3O2/c1-8-6(11)9-4-2-5(3-4)10(9)7(8)12/h4-5H,2-3H2,1H3
InChIKeyROEPEXAHURTRES-UHFFFAOYSA-N
XLogP-0.76
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,4,6-triazatricyclo[5.1.1.02,6]nonane-3,5-dione?
The IUPAC name of 4-methyl-2,4,6-triazatricyclo[5.1.1.02,6]nonane-3,5-dione (CID 12754518) is 4-methyl-2,4,6-triazatricyclo[5.1.1.02,6]nonane-3,5-dione.
What is the SMILES notation for 4-methyl-2,4,6-triazatricyclo[5.1.1.02,6]nonane-3,5-dione?
The canonical SMILES for 4-methyl-2,4,6-triazatricyclo[5.1.1.02,6]nonane-3,5-dione is Cn1c(=O)n2n(c1=O)C1CC2C1.
What is the InChIKey of 4-methyl-2,4,6-triazatricyclo[5.1.1.02,6]nonane-3,5-dione?
The InChIKey is ROEPEXAHURTRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-8-6(11)9-4-2-5(3-4)10(9)7(8)12/h4-5H,2-3H2,1H3.
What are the key properties of 4-methyl-2,4,6-triazatricyclo[5.1.1.02,6]nonane-3,5-dione?
4-methyl-2,4,6-triazatricyclo[5.1.1.02,6]nonane-3,5-dione has a molecular weight of 167.17 g/mol, XLogP of -0.76, 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[5.1.1.02,6]nonane-3,5-dione is sourced from PubChem (CID 12754518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).