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

C10H13N3O2 — CID 15203504

IUPAC4-propyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCn1c(=O)n2n(c1=O)C1C=CC2C1
InChIInChI=1S/C10H13N3O2/c1-2-5-11-9(14)12-7-3-4-8(6-7)13(12)10(11)15/h3-4,7-8H,2,5-6H2,1H3
InChIKeyNSYSRUSLYZUOGA-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.28
Rot. Bonds2

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

4-propyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 15203504) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-propyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-propyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID15203504
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name4-propyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCn1c(=O)n2n(c1=O)C1C=CC2C1
InChIInChI=1S/C10H13N3O2/c1-2-5-11-9(14)12-7-3-4-8(6-7)13(12)10(11)15/h3-4,7-8H,2,5-6H2,1H3
InChIKeyNSYSRUSLYZUOGA-UHFFFAOYSA-N
XLogP0.28
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-propyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Launch Full Analysis

Related Compounds

5,8-Methano-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione, 5,8-dihydro-2-methyl-
CID 548811
2,4,6-Triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 12286770
2-Methyl-5-propyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 20726637
10-Cyclohepta-2,4,6-trien-1-yl-4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 12443900
(1R,7S)-10-cyclohepta-2,4,6-trien-1-yl-4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 12443901
(8AR,13AS)-11-Methyl-8A,13A-dihydro-10H-heptaleno[1',10':3,4,5]pyrazolo[1,2-A][1,2,4]triazole-10,12(11H)-dione
CID 12679363
(8AR,13AR)-11-Methyl-8A,13A-dihydro-10H-heptaleno[1',10':3,4,5]pyrazolo[1,2-A][1,2,4]triazole-10,12(11H)-dione
CID 12679364
(1R,7S)-4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27744879
(8Z)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione
CID 90482738
(1R,7S)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione
CID 94037431
(1R,7R)-4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98073886
(1S,7S)-4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98073887

Frequently Asked Questions

What is the IUPAC name of 4-propyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-propyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 15203504) is 4-propyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-propyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-propyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCCn1c(=O)n2n(c1=O)C1C=CC2C1.
What is the InChIKey of 4-propyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is NSYSRUSLYZUOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-2-5-11-9(14)12-7-3-4-8(6-7)13(12)10(11)15/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 4-propyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-propyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 207.23 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 15203504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).