1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride

C14H12Cl4O4 — CID 159491236

IUPAC1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
InChIInChI=1S/C14H8O4.4ClH/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16;;;;/h1-6,15,18H;4*1H
InChIKeyLYFITXAWRFEPEG-UHFFFAOYSA-N
MW386.06 g/mol
LogP3.56
Rot. Bonds

About 1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride

1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride (PubChem CID 159491236) has the molecular formula C14H12Cl4O4 and a molecular weight of 386.06 g/mol. Its IUPAC name is 1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride.

Molecular Properties

Compound Name1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride
PubChem CID159491236
Molecular FormulaC14H12Cl4O4
Molecular Weight386.06 g/mol
Exact Mass383.95
IUPAC Name1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
InChIInChI=1S/C14H8O4.4ClH/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16;;;;/h1-6,15,18H;4*1H
InChIKeyLYFITXAWRFEPEG-UHFFFAOYSA-N
XLogP3.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.06
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1,2-dihydroxyanthracene-9,10-dione;ethanol
CID 68974663
1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione
CID 87387452
1,2,3-trihydroxyanthracene-9,10-dione
CID 11768
2-acetyl-1-hydroxyanthracene-9,10-dione
CID 12033048
CID 158452185
CID 158452185
1-hydroxy-2-(2-methylpropyl)anthracene-9,10-dione
CID 10516857
(1-hydroxy-9,10-dioxoanthracen-2-yl) hydrogen sulfate
CID 22134392
anthracene-9,10-dione;hydrate;hydrochloride
CID 177309925
1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
CID 142779227
2-hydroxy-1-phenylfluoren-9-one
CID 162516784
anthracene-9,10-diol;anthracene-9,10-dione
CID 88635748
2,3-dihydroxyanthracene-9,10-dione
CID 11031986

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride?
The IUPAC name of 1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride (CID 159491236) is 1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride.
What is the SMILES notation for 1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride?
The canonical SMILES for 1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride is Cl.Cl.Cl.Cl.O=C1c2ccccc2C(=O)c2c1ccc(O)c2O.
What is the InChIKey of 1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride?
The InChIKey is LYFITXAWRFEPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O4.4ClH/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16;;;;/h1-6,15,18H;4*1H.
What are the key properties of 1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride?
1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride has a molecular weight of 386.06 g/mol, XLogP of 3.56, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride is sourced from PubChem (CID 159491236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).