tricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6,11-trione

C11H8O3 — CID 153284768

IUPACtricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6,11-trione
SMILESO=C1C=CC(=O)C2=C1C1CCC2C1=O
InChIInChI=1S/C11H8O3/c12-7-3-4-8(13)10-6-2-1-5(9(7)10)11(6)14/h3-6H,1-2H2
InChIKeyDJQKSFBGVLQHCB-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.60
Rot. Bonds

About tricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6,11-trione

tricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6,11-trione (PubChem CID 153284768) has the molecular formula C11H8O3 and a molecular weight of 188.18 g/mol. Its IUPAC name is tricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6,11-trione.

Molecular Properties

Compound Nametricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6,11-trione
PubChem CID153284768
Molecular FormulaC11H8O3
Molecular Weight188.18 g/mol
Exact Mass188.05
IUPAC Nametricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6,11-trione
SMILESO=C1C=CC(=O)C2=C1C1CCC2C1=O
InChIInChI=1S/C11H8O3/c12-7-3-4-8(13)10-6-2-1-5(9(7)10)11(6)14/h3-6H,1-2H2
InChIKeyDJQKSFBGVLQHCB-UHFFFAOYSA-N
XLogP0.60
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

4b,5,6,7,8,8a-hexahydrobiphenylene-1,4-dione
CID 12616638
tricyclo[5.2.1.02,6]deca-2(6),4,8-trien-3-one
CID 86169630
2,5-bis(2-hydroxyphenyl)cyclopentan-1-one
CID 18760303
2,3-dihydronaphthalene-1,4,5,8-tetrone
CID 521223
(2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate
CID 71342936
bicyclo[1.1.1]pentan-2-one
CID 13356641
4,4a-dihydro-3H-isochromene-5,8-dione
CID 18932610
2,3-dichloro-2,3-dihydronaphthalene-1,4,5,8-tetrone
CID 131861496
(1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione
CID 98477807
(1R,4R)-bicyclo[2.2.1]hept-2-en-7-one
CID 50919073
ethane;8-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraene-6,10-dione
CID 91414984
bicyclo[8.3.1]tetradecane-11,13,14-trione
CID 86112158

Frequently Asked Questions

What is the IUPAC name of tricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6,11-trione?
The IUPAC name of tricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6,11-trione (CID 153284768) is tricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6,11-trione.
What is the SMILES notation for tricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6,11-trione?
The canonical SMILES for tricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6,11-trione is O=C1C=CC(=O)C2=C1C1CCC2C1=O.
What is the InChIKey of tricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6,11-trione?
The InChIKey is DJQKSFBGVLQHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O3/c12-7-3-4-8(13)10-6-2-1-5(9(7)10)11(6)14/h3-6H,1-2H2.
What are the key properties of tricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6,11-trione?
tricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6,11-trione has a molecular weight of 188.18 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6,11-trione is sourced from PubChem (CID 153284768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).