2a,8b-dihydro-2H-cyclobuta[a]naphthalene-1,3,4-trione

C12H8O3 — CID 102478924

IUPAC2a,8b-dihydro-2H-cyclobuta[a]naphthalene-1,3,4-trione
SMILESO=C1C(=O)C2CC(=O)C2c2ccccc21
InChIInChI=1S/C12H8O3/c13-9-5-8-10(9)6-3-1-2-4-7(6)11(14)12(8)15/h1-4,8,10H,5H2
InChIKeySTDHAIXGCGDMQL-UHFFFAOYSA-N
MW200.19 g/mol
LogP1.12
Rot. Bonds

About 2a,8b-dihydro-2H-cyclobuta[a]naphthalene-1,3,4-trione

2a,8b-dihydro-2H-cyclobuta[a]naphthalene-1,3,4-trione (PubChem CID 102478924) has the molecular formula C12H8O3 and a molecular weight of 200.19 g/mol. Its IUPAC name is 2a,8b-dihydro-2H-cyclobuta[a]naphthalene-1,3,4-trione.

Molecular Properties

Compound Name2a,8b-dihydro-2H-cyclobuta[a]naphthalene-1,3,4-trione
PubChem CID102478924
Molecular FormulaC12H8O3
Molecular Weight200.19 g/mol
Exact Mass200.05
IUPAC Name2a,8b-dihydro-2H-cyclobuta[a]naphthalene-1,3,4-trione
SMILESO=C1C(=O)C2CC(=O)C2c2ccccc21
InChIInChI=1S/C12H8O3/c13-9-5-8-10(9)6-3-1-2-4-7(6)11(14)12(8)15/h1-4,8,10H,5H2
InChIKeySTDHAIXGCGDMQL-UHFFFAOYSA-N
XLogP1.12
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 11265495
3,4-dimethyl-3,4-dihydronaphthalene-1,2-dione
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3-(2-oxo-1,3-dihydroinden-1-yl)-2,3-dihydroinden-1-one
CID 20693098
(1R,8S,9R,13R)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 98519836
(1S,8R,9R,13S)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 10083080
(1S,8R)-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dicarboxylic acid
CID 44888706
(1R,8R,9S,10S)-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dicarboxylic acid
CID 99956888
(1R,8R,9R,10S)-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dicarboxylic acid
CID 98478382
tricyclo[5.4.0.02,6]undeca-1(11),7,9-trien-3-one
CID 130027584
1-methylidene-1a,6a-dihydrocyclopropa[a]inden-6-one
CID 86001889
(4aR,12bR)-4-methyl-4a,12b-dihydro-1H-triphenylen-2-one
CID 10083963
3-amino-4-[amino(methyl)amino]-3,4-dihydronaphthalene-1,2-dione
CID 145163432

Frequently Asked Questions

What is the IUPAC name of 2a,8b-dihydro-2H-cyclobuta[a]naphthalene-1,3,4-trione?
The IUPAC name of 2a,8b-dihydro-2H-cyclobuta[a]naphthalene-1,3,4-trione (CID 102478924) is 2a,8b-dihydro-2H-cyclobuta[a]naphthalene-1,3,4-trione.
What is the SMILES notation for 2a,8b-dihydro-2H-cyclobuta[a]naphthalene-1,3,4-trione?
The canonical SMILES for 2a,8b-dihydro-2H-cyclobuta[a]naphthalene-1,3,4-trione is O=C1C(=O)C2CC(=O)C2c2ccccc21.
What is the InChIKey of 2a,8b-dihydro-2H-cyclobuta[a]naphthalene-1,3,4-trione?
The InChIKey is STDHAIXGCGDMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O3/c13-9-5-8-10(9)6-3-1-2-4-7(6)11(14)12(8)15/h1-4,8,10H,5H2.
What are the key properties of 2a,8b-dihydro-2H-cyclobuta[a]naphthalene-1,3,4-trione?
2a,8b-dihydro-2H-cyclobuta[a]naphthalene-1,3,4-trione has a molecular weight of 200.19 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2a,8b-dihydro-2H-cyclobuta[a]naphthalene-1,3,4-trione is sourced from PubChem (CID 102478924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).