4,4a,9,9a-tetrahydro-3H-anthracene-1,2,10-trione

C14H12O3 — CID 123667942

IUPAC4,4a,9,9a-tetrahydro-3H-anthracene-1,2,10-trione
SMILESO=C1CCC2C(=O)c3ccccc3CC2C1=O
InChIInChI=1S/C14H12O3/c15-12-6-5-10-11(14(12)17)7-8-3-1-2-4-9(8)13(10)16/h1-4,10-11H,5-7H2
InChIKeyDSIIFOZJLDWCBH-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.59
Rot. Bonds

About 4,4a,9,9a-tetrahydro-3H-anthracene-1,2,10-trione

4,4a,9,9a-tetrahydro-3H-anthracene-1,2,10-trione (PubChem CID 123667942) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 4,4a,9,9a-tetrahydro-3H-anthracene-1,2,10-trione.

Molecular Properties

Compound Name4,4a,9,9a-tetrahydro-3H-anthracene-1,2,10-trione
PubChem CID123667942
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name4,4a,9,9a-tetrahydro-3H-anthracene-1,2,10-trione
SMILESO=C1CCC2C(=O)c3ccccc3CC2C1=O
InChIInChI=1S/C14H12O3/c15-12-6-5-10-11(14(12)17)7-8-3-1-2-4-9(8)13(10)16/h1-4,10-11H,5-7H2
InChIKeyDSIIFOZJLDWCBH-UHFFFAOYSA-N
XLogP1.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.59
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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(2S)-2-methyl-2,3-dihydroinden-1-one
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CID 123722832
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CID 910021
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Frequently Asked Questions

What is the IUPAC name of 4,4a,9,9a-tetrahydro-3H-anthracene-1,2,10-trione?
The IUPAC name of 4,4a,9,9a-tetrahydro-3H-anthracene-1,2,10-trione (CID 123667942) is 4,4a,9,9a-tetrahydro-3H-anthracene-1,2,10-trione.
What is the SMILES notation for 4,4a,9,9a-tetrahydro-3H-anthracene-1,2,10-trione?
The canonical SMILES for 4,4a,9,9a-tetrahydro-3H-anthracene-1,2,10-trione is O=C1CCC2C(=O)c3ccccc3CC2C1=O.
What is the InChIKey of 4,4a,9,9a-tetrahydro-3H-anthracene-1,2,10-trione?
The InChIKey is DSIIFOZJLDWCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c15-12-6-5-10-11(14(12)17)7-8-3-1-2-4-9(8)13(10)16/h1-4,10-11H,5-7H2.
What are the key properties of 4,4a,9,9a-tetrahydro-3H-anthracene-1,2,10-trione?
4,4a,9,9a-tetrahydro-3H-anthracene-1,2,10-trione has a molecular weight of 228.25 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,9,9a-tetrahydro-3H-anthracene-1,2,10-trione is sourced from PubChem (CID 123667942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).