4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;3-methyloxolane-2,5-dione

C15H17NO5 — CID 159965484

IUPAC4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;3-methyloxolane-2,5-dione
SMILESCC1CC(=O)OC1=O.CN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C10H11NO2.C5H6O3/c1-11-9(12)7-5-2-3-6(4-5)8(7)10(11)13;1-3-2-4(6)8-5(3)7/h2-3,5-8H,4H2,1H3;3H,2H2,1H3
InChIKeyODWKILPOMWTFMT-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.52
Rot. Bonds

About 4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;3-methyloxolane-2,5-dione

4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;3-methyloxolane-2,5-dione (PubChem CID 159965484) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;3-methyloxolane-2,5-dione.

Molecular Properties

Compound Name4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;3-methyloxolane-2,5-dione
PubChem CID159965484
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;3-methyloxolane-2,5-dione
SMILESCC1CC(=O)OC1=O.CN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C10H11NO2.C5H6O3/c1-11-9(12)7-5-2-3-6(4-5)8(7)10(11)13;1-3-2-4(6)8-5(3)7/h2-3,5-8H,4H2,1H3;3H,2H2,1H3
InChIKeyODWKILPOMWTFMT-UHFFFAOYSA-N
XLogP0.52
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;3-methyloxolane-2,5-dione?
The IUPAC name of 4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;3-methyloxolane-2,5-dione (CID 159965484) is 4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;3-methyloxolane-2,5-dione.
What is the SMILES notation for 4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;3-methyloxolane-2,5-dione?
The canonical SMILES for 4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;3-methyloxolane-2,5-dione is CC1CC(=O)OC1=O.CN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;3-methyloxolane-2,5-dione?
The InChIKey is ODWKILPOMWTFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2.C5H6O3/c1-11-9(12)7-5-2-3-6(4-5)8(7)10(11)13;1-3-2-4(6)8-5(3)7/h2-3,5-8H,4H2,1H3;3H,2H2,1H3.
What are the key properties of 4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;3-methyloxolane-2,5-dione?
4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;3-methyloxolane-2,5-dione has a molecular weight of 291.30 g/mol, XLogP of 0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;3-methyloxolane-2,5-dione is sourced from PubChem (CID 159965484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).