6-acetyl-5,8-dihydroxynaphthalene-1,4-dione

C12H8O5 — CID 135475554

IUPAC6-acetyl-5,8-dihydroxynaphthalene-1,4-dione
SMILESCC(=O)c1cc(O)c2c(c1O)C(=O)C=CC2=O
InChIInChI=1S/C12H8O5/c1-5(13)6-4-9(16)10-7(14)2-3-8(15)11(10)12(6)17/h2-4,16-17H,1H3
InChIKeyUKVTXGBYZDOGSW-UHFFFAOYSA-N
MW232.19 g/mol
LogP1.24
Rot. Bonds1

About 6-acetyl-5,8-dihydroxynaphthalene-1,4-dione

6-acetyl-5,8-dihydroxynaphthalene-1,4-dione (PubChem CID 135475554) has the molecular formula C12H8O5 and a molecular weight of 232.19 g/mol. Its IUPAC name is 6-acetyl-5,8-dihydroxynaphthalene-1,4-dione.

Molecular Properties

Compound Name6-acetyl-5,8-dihydroxynaphthalene-1,4-dione
PubChem CID135475554
Molecular FormulaC12H8O5
Molecular Weight232.19 g/mol
Exact Mass232.04
IUPAC Name6-acetyl-5,8-dihydroxynaphthalene-1,4-dione
SMILESCC(=O)c1cc(O)c2c(c1O)C(=O)C=CC2=O
InChIInChI=1S/C12H8O5/c1-5(13)6-4-9(16)10-7(14)2-3-8(15)11(10)12(6)17/h2-4,16-17H,1H3
InChIKeyUKVTXGBYZDOGSW-UHFFFAOYSA-N
XLogP1.24
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Chrysophanol
CID 10208
Rhein
CID 10168
1,8-Dihydroxyanthraquinone
CID 2950
Shikonin
CID 479503
Plumbagin
CID 10205
Juglone
CID 3806
Quinizarin
CID 6688
Aloe emodin
CID 10207
Alkannin
CID 72521
Naphthazarin
CID 10141
1-Hydroxyanthraquinone
CID 8512
(+-)-Shikonin
CID 5208

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5,8-dihydroxynaphthalene-1,4-dione?
The IUPAC name of 6-acetyl-5,8-dihydroxynaphthalene-1,4-dione (CID 135475554) is 6-acetyl-5,8-dihydroxynaphthalene-1,4-dione.
What is the SMILES notation for 6-acetyl-5,8-dihydroxynaphthalene-1,4-dione?
The canonical SMILES for 6-acetyl-5,8-dihydroxynaphthalene-1,4-dione is CC(=O)c1cc(O)c2c(c1O)C(=O)C=CC2=O.
What is the InChIKey of 6-acetyl-5,8-dihydroxynaphthalene-1,4-dione?
The InChIKey is UKVTXGBYZDOGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O5/c1-5(13)6-4-9(16)10-7(14)2-3-8(15)11(10)12(6)17/h2-4,16-17H,1H3.
What are the key properties of 6-acetyl-5,8-dihydroxynaphthalene-1,4-dione?
6-acetyl-5,8-dihydroxynaphthalene-1,4-dione has a molecular weight of 232.19 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-5,8-dihydroxynaphthalene-1,4-dione is sourced from PubChem (CID 135475554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).