(1R,7S)-4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C8H9N3O2 — CID 27744879

IUPAC(1R,7S)-4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)[C@H]1C=C[C@@H]2C1
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/t5-,6+
InChIKeyQWJZPXDTVSNMNS-OLQVQODUSA-N
MW179.18 g/mol
LogP-0.60
Rot. Bonds

About (1R,7S)-4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,7S)-4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 27744879) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is (1R,7S)-4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,7S)-4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID27744879
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name(1R,7S)-4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)[C@H]1C=C[C@@H]2C1
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/t5-,6+
InChIKeyQWJZPXDTVSNMNS-OLQVQODUSA-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'}

Analyze (1R,7S)-4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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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
4-Propyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 15203504
(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 (1R,7S)-4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,7S)-4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 27744879) is (1R,7S)-4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,7S)-4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,7S)-4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cn1c(=O)n2n(c1=O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,7S)-4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is QWJZPXDTVSNMNS-OLQVQODUSA-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/t5-,6+.
What are the key properties of (1R,7S)-4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,7S)-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 (1R,7S)-4-methyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 27744879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).