4-methoxy-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C11H13NO3 — CID 59172851

IUPAC4-methoxy-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCON1C(=O)C2C3C=CC(CC3)C2C1=O
InChIInChI=1S/C11H13NO3/c1-15-12-10(13)8-6-2-3-7(5-4-6)9(8)11(12)14/h2-3,6-9H,4-5H2,1H3
InChIKeyMGGBRHAMADJCOI-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.75
Rot. Bonds1

About 4-methoxy-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-methoxy-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 59172851) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-methoxy-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-methoxy-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID59172851
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name4-methoxy-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCON1C(=O)C2C3C=CC(CC3)C2C1=O
InChIInChI=1S/C11H13NO3/c1-15-12-10(13)8-6-2-3-7(5-4-6)9(8)11(12)14/h2-3,6-9H,4-5H2,1H3
InChIKeyMGGBRHAMADJCOI-UHFFFAOYSA-N
XLogP0.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6R,7R)-4-methoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 125180580
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100810508
(1S,2R,6R,7S)-4-(4-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99724205
(1R,2S,6R,7R)-4-(2-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 18554840
(1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99719477
(1R,2S,6R,7S)-4-(4-ethoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11880247
methyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate
CID 2859931
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98231042
(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
(1R,2R,6S,7S)-4-(2-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2177191
4-(4-propan-2-ylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2872644

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-methoxy-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 59172851) is 4-methoxy-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-methoxy-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-methoxy-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CON1C(=O)C2C3C=CC(CC3)C2C1=O.
What is the InChIKey of 4-methoxy-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is MGGBRHAMADJCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-15-12-10(13)8-6-2-3-7(5-4-6)9(8)11(12)14/h2-3,6-9H,4-5H2,1H3.
What are the key properties of 4-methoxy-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-methoxy-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 207.23 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 59172851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).