ethane;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tritiomethane

C13H21NO2 — CID 91005858

IUPACethane;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tritiomethane
SMILESCC.CN1C(=O)C2C3C=CC(C3)C2C1=O.[3H]C
InChIInChI=1S/C10H11NO2.C2H6.CH4/c1-11-9(12)7-5-2-3-6(4-5)8(7)10(11)13;1-2;/h2-3,5-8H,4H2,1H3;1-2H3;1H4/i;;1T
InChIKeyIJIBYAWTIWKWAJ-ZDNREJLISA-N
MW225.32 g/mol
LogP2.09
Rot. Bonds

About ethane;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tritiomethane

ethane;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tritiomethane (PubChem CID 91005858) has the molecular formula C13H21NO2 and a molecular weight of 225.32 g/mol. Its IUPAC name is ethane;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tritiomethane.

Molecular Properties

Compound Nameethane;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tritiomethane
PubChem CID91005858
Molecular FormulaC13H21NO2
Molecular Weight225.32 g/mol
Exact Mass225.17
IUPAC Nameethane;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tritiomethane
SMILESCC.CN1C(=O)C2C3C=CC(C3)C2C1=O.[3H]C
InChIInChI=1S/C10H11NO2.C2H6.CH4/c1-11-9(12)7-5-2-3-6(4-5)8(7)10(11)13;1-2;/h2-3,5-8H,4H2,1H3;1-2H3;1H4/i;;1T
InChIKeyIJIBYAWTIWKWAJ-ZDNREJLISA-N
XLogP2.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tritiomethane with MolForge

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Related Compounds

(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401
(1R,2S,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104406
4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;3-methyloxolane-2,5-dione
CID 159965484
(1R,2S,6R,7S)-4-hydroxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541657
(1R,2S,6R,7R)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124833190
(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892
(1R,2R,6R,7R)-4-methoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 125180580
(1S,2R,6R,7S)-4-amino-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18389288
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889
(1R,2R,6R,7R)-4-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124711200
ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 159354457

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tritiomethane?
The IUPAC name of ethane;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tritiomethane (CID 91005858) is ethane;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tritiomethane.
What is the SMILES notation for ethane;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tritiomethane?
The canonical SMILES for ethane;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tritiomethane is CC.CN1C(=O)C2C3C=CC(C3)C2C1=O.[3H]C.
What is the InChIKey of ethane;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tritiomethane?
The InChIKey is IJIBYAWTIWKWAJ-ZDNREJLISA-N. The full InChI is InChI=1S/C10H11NO2.C2H6.CH4/c1-11-9(12)7-5-2-3-6(4-5)8(7)10(11)13;1-2;/h2-3,5-8H,4H2,1H3;1-2H3;1H4/i;;1T.
What are the key properties of ethane;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tritiomethane?
ethane;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tritiomethane has a molecular weight of 225.32 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tritiomethane is sourced from PubChem (CID 91005858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).